2-[[2-[[5-benzyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C24H23N5O3S2 — CID 645437

IUPAC2-[[2-[[5-benzyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)CSc2nnc(Cc3ccccc3)n2Cc2ccco2)sc2c1CCC2
InChIInChI=1S/C24H23N5O3S2/c25-22(31)21-17-9-4-10-18(17)34-23(21)26-20(30)14-33-24-28-27-19(12-15-6-2-1-3-7-15)29(24)13-16-8-5-11-32-16/h1-3,5-8,11H,4,9-10,12-14H2,(H2,25,31)(H,26,30)
InChIKeyLAVBGWSTOQSBDM-UHFFFAOYSA-N
MW493.61 g/mol
LogP3.89
Rot. Bonds9

About 2-[[2-[[5-benzyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

2-[[2-[[5-benzyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 645437) has the molecular formula C24H23N5O3S2 and a molecular weight of 493.61 g/mol. Its IUPAC name is 2-[[2-[[5-benzyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[[5-benzyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID645437
Molecular FormulaC24H23N5O3S2
Molecular Weight493.61 g/mol
Exact Mass493.12
IUPAC Name2-[[2-[[5-benzyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)CSc2nnc(Cc3ccccc3)n2Cc2ccco2)sc2c1CCC2
InChIInChI=1S/C24H23N5O3S2/c25-22(31)21-17-9-4-10-18(17)34-23(21)26-20(30)14-33-24-28-27-19(12-15-6-2-1-3-7-15)29(24)13-16-8-5-11-32-16/h1-3,5-8,11H,4,9-10,12-14H2,(H2,25,31)(H,26,30)
InChIKeyLAVBGWSTOQSBDM-UHFFFAOYSA-N
XLogP3.89
TPSA116.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[[5-benzyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide with MolForge

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Related Compounds

2-[2-(4-Furan-2-ylmethyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester
CID 654751
2-[[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 2124800
Ethyl 2-[[2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2544502
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-{[4-ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 2194184
Methyl 2-[[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2519987
2-[[2-[[4-Amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2576460
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-{[4-ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-yl]thio}acetamide
CID 2942444
diethyl 5-[({[4-ethyl-5-(2-furyl)-4H-1,2,4-triazol-3-yl]thio}acetyl)amino]-3-methyl-2,4-thiophenedicarboxylate
CID 2942992
2-[2-(4-Furan-2-ylmethyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-4,5-dimethyl-thiophene-3-carboxylic acid ethyl ester
CID 3167772
ethyl 2-[2-[[5-[(furan-2-carbonylamino)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4564111
2-[[2-[[4-Ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4881225
2-[({[5-(2-furyl)-4H-1,2,4-triazol-3-yl]thio}acetyl)amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2205156

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-benzyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[[2-[[5-benzyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 645437) is 2-[[2-[[5-benzyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-[[5-benzyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[[5-benzyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is NC(=O)c1c(NC(=O)CSc2nnc(Cc3ccccc3)n2Cc2ccco2)sc2c1CCC2.
What is the InChIKey of 2-[[2-[[5-benzyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is LAVBGWSTOQSBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3S2/c25-22(31)21-17-9-4-10-18(17)34-23(21)26-20(30)14-33-24-28-27-19(12-15-6-2-1-3-7-15)29(24)13-16-8-5-11-32-16/h1-3,5-8,11H,4,9-10,12-14H2,(H2,25,31)(H,26,30).
What are the key properties of 2-[[2-[[5-benzyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
2-[[2-[[5-benzyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 493.61 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-benzyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 645437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).