J93

4-[(~{Z})-1-cyano-2-[5-[2-hydroxyethyl(methyl)amino]thieno[3,2-b]thiophen-2-yl]ethenyl]benzenecarbonitrile

Created:	2021-04-26
Last modified:	2021-11-24

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2 entries where J93 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	0
Bond Count	42
Aromatic Bond Count	15

2D diagram of J93

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Chemical Component Summary
Name	4-[(~{Z})-1-cyano-2-[5-[2-hydroxyethyl(methyl)amino]thieno[3,2-b]thiophen-2-yl]ethenyl]benzenecarbonitrile
Systematic Name (OpenEye OEToolkits)	4-[(~{Z})-1-cyano-2-[5-[2-hydroxyethyl(methyl)amino]thieno[3,2-b]thiophen-2-yl]ethenyl]benzenecarbonitrile
Formula	C₁₉ H₁₅ N₃ O S₂
Molecular Weight	365.472
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CN(CCO)c1sc2cc(sc2c1)C=C(C#N)c3ccc(cc3)C#N
SMILES	OpenEye OEToolkits	2.0.7	CN(CCO)c1cc2c(s1)cc(s2)C=C(C#N)c3ccc(cc3)C#N
Canonical SMILES	CACTVS	3.385	CN(CCO)c1sc2cc(sc2c1)\C=C(/C#N)c3ccc(cc3)C#N
Canonical SMILES	OpenEye OEToolkits	2.0.7	CN(CCO)c1cc2c(s1)cc(s2)/C=C(\C#N)/c3ccc(cc3)C#N
InChI	InChI	1.03	InChI=1S/C19H15N3OS2/c1-22(6-7-23)19-10-18-17(25-19)9-16(24-18)8-15(12-21)14-4-2-13(11-20)3-5-14/h2-5,8-10,23H,6-7H2,1H3/b15-8+
InChIKey	InChI	1.03	RIGJCKIIBUZTCX-OVCLIPMQSA-N

Related Resource References

Resource Name	Reference
PubChem	146047141

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.