N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C13H13N5OS2 — CID 728116

IUPACN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1cnnc1SCC(=O)Nc1sc2c(c1C#N)CCC2
InChIInChI=1S/C13H13N5OS2/c1-18-7-15-17-13(18)20-6-11(19)16-12-9(5-14)8-3-2-4-10(8)21-12/h7H,2-4,6H2,1H3,(H,16,19)
InChIKeyVUMASJYMOOLHRQ-UHFFFAOYSA-N
MW319.42 g/mol
LogP1.97
Rot. Bonds4

About N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 728116) has the molecular formula C13H13N5OS2 and a molecular weight of 319.42 g/mol. Its IUPAC name is N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID728116
Molecular FormulaC13H13N5OS2
Molecular Weight319.42 g/mol
Exact Mass319.06
IUPAC NameN-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1cnnc1SCC(=O)Nc1sc2c(c1C#N)CCC2
InChIInChI=1S/C13H13N5OS2/c1-18-7-15-17-13(18)20-6-11(19)16-12-9(5-14)8-3-2-4-10(8)21-12/h7H,2-4,6H2,1H3,(H,16,19)
InChIKeyVUMASJYMOOLHRQ-UHFFFAOYSA-N
XLogP1.97
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.42
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)acetamide
CID 2815964
N-(3-Cyano-4,5-dimethyl-thiophen-2-yl)-2-(1-cyclopentyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 644712
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 838555
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 972733
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2468397
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2514970
N-(3-Cyano-4,5-dimethyl-thiophen-2-yl)-2-(1-ethyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 3212922
2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 2514971
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide
CID 2390274
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 3212918
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2875545
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 2871346

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 728116) is N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cn1cnnc1SCC(=O)Nc1sc2c(c1C#N)CCC2.
What is the InChIKey of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is VUMASJYMOOLHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5OS2/c1-18-7-15-17-13(18)20-6-11(19)16-12-9(5-14)8-3-2-4-10(8)21-12/h7H,2-4,6H2,1H3,(H,16,19).
What are the key properties of N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 319.42 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 728116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).