methyl 2-[[3-cyano-4-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-5,6-dihydrocyclopenta[b]pyridin-2-yl]sulfanyl]acetate

C21H16N2O2S3 — CID 2906292

IUPACmethyl 2-[[3-cyano-4-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-5,6-dihydrocyclopenta[b]pyridin-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc2c(c(-c3cccs3)c1C#N)CCC2=Cc1cccs1
InChIInChI=1S/C21H16N2O2S3/c1-25-18(24)12-28-21-16(11-22)19(17-5-3-9-27-17)15-7-6-13(20(15)23-21)10-14-4-2-8-26-14/h2-5,8-10H,6-7,12H2,1H3
InChIKeySYXSQXFUFGEOHA-UHFFFAOYSA-N
MW424.57 g/mol
LogP5.50
Rot. Bonds5

About methyl 2-[[3-cyano-4-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-5,6-dihydrocyclopenta[b]pyridin-2-yl]sulfanyl]acetate

methyl 2-[[3-cyano-4-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-5,6-dihydrocyclopenta[b]pyridin-2-yl]sulfanyl]acetate (PubChem CID 2906292) has the molecular formula C21H16N2O2S3 and a molecular weight of 424.57 g/mol. Its IUPAC name is methyl 2-[[3-cyano-4-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-5,6-dihydrocyclopenta[b]pyridin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-cyano-4-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-5,6-dihydrocyclopenta[b]pyridin-2-yl]sulfanyl]acetate
PubChem CID2906292
Molecular FormulaC21H16N2O2S3
Molecular Weight424.57 g/mol
Exact Mass424.04
IUPAC Namemethyl 2-[[3-cyano-4-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-5,6-dihydrocyclopenta[b]pyridin-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc2c(c(-c3cccs3)c1C#N)CCC2=Cc1cccs1
InChIInChI=1S/C21H16N2O2S3/c1-25-18(24)12-28-21-16(11-22)19(17-5-3-9-27-17)15-7-6-13(20(15)23-21)10-14-4-2-8-26-14/h2-5,8-10H,6-7,12H2,1H3
InChIKeySYXSQXFUFGEOHA-UHFFFAOYSA-N
XLogP5.50
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.57
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[3-cyano-4-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-5,6-dihydrocyclopenta[b]pyridin-2-yl]sulfanyl]acetate with MolForge

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Related Compounds

(7E)-2-prop-2-enylsulfanyl-4-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-5,6-dihydrocyclopenta[b]pyridine-3-carbonitrile
CID 16956468
(7E)-2-[(4-cyanophenyl)methylsulfanyl]-4-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-5,6-dihydrocyclopenta[b]pyridine-3-carbonitrile
CID 5291677
2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1041832
1-[[2-[(3-cyano-4-thiophen-2-yl-5,6-dihydrobenzo[h]quinolin-2-yl)sulfanyl]acetyl]amino]-3-phenylthiourea
CID 139233078
propan-2-yl 2-[(3-cyano-6-methyl-4-thiophen-2-yl-5,6,7,8-tetrahydro-1,6-naphthyridin-6-ium-2-yl)sulfanyl]acetate
CID 6959043
ethyl 4-[(3-cyano-6-methyl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]-3-oxobutanoate
CID 5229923
methyl 2-[[4-(4-chlorophenyl)-3-cyano-6-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate
CID 1035693
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-thiophen-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile;ethanol
CID 12005523
2-[(4-cyano-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide
CID 6460595
2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2-hydroxyphenyl)acetamide
CID 25065638
4-[[2-[(3-cyano-6-propan-2-yl-4-thiophen-2-yl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)sulfanyl]acetyl]amino]benzamide
CID 5245224
2-[(4-cyano-1-thiophen-2-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 3333728

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-cyano-4-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-5,6-dihydrocyclopenta[b]pyridin-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[3-cyano-4-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-5,6-dihydrocyclopenta[b]pyridin-2-yl]sulfanyl]acetate (CID 2906292) is methyl 2-[[3-cyano-4-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-5,6-dihydrocyclopenta[b]pyridin-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[3-cyano-4-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-5,6-dihydrocyclopenta[b]pyridin-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[3-cyano-4-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-5,6-dihydrocyclopenta[b]pyridin-2-yl]sulfanyl]acetate is COC(=O)CSc1nc2c(c(-c3cccs3)c1C#N)CCC2=Cc1cccs1.
What is the InChIKey of methyl 2-[[3-cyano-4-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-5,6-dihydrocyclopenta[b]pyridin-2-yl]sulfanyl]acetate?
The InChIKey is SYXSQXFUFGEOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2S3/c1-25-18(24)12-28-21-16(11-22)19(17-5-3-9-27-17)15-7-6-13(20(15)23-21)10-14-4-2-8-26-14/h2-5,8-10H,6-7,12H2,1H3.
What are the key properties of methyl 2-[[3-cyano-4-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-5,6-dihydrocyclopenta[b]pyridin-2-yl]sulfanyl]acetate?
methyl 2-[[3-cyano-4-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-5,6-dihydrocyclopenta[b]pyridin-2-yl]sulfanyl]acetate has a molecular weight of 424.57 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-cyano-4-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-5,6-dihydrocyclopenta[b]pyridin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 2906292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).