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

C17H18N6O3S2 — CID 2576460

IUPAC2-[[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
SMILESNC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)n2N)sc2c1CCCC2
InChIInChI=1S/C17H18N6O3S2/c18-14(25)13-9-4-1-2-6-11(9)28-16(13)20-12(24)8-27-17-22-21-15(23(17)19)10-5-3-7-26-10/h3,5,7H,1-2,4,6,8,19H2,(H2,18,25)(H,20,24)
InChIKeyYPPNEVCIYYSJIV-UHFFFAOYSA-N
MW418.50 g/mol
LogP2.02
Rot. Bonds6

About 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

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 (PubChem CID 2576460) has the molecular formula C17H18N6O3S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID2576460
Molecular FormulaC17H18N6O3S2
Molecular Weight418.50 g/mol
Exact Mass418.09
IUPAC Name2-[[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
SMILESNC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)n2N)sc2c1CCCC2
InChIInChI=1S/C17H18N6O3S2/c18-14(25)13-9-4-1-2-6-11(9)28-16(13)20-12(24)8-27-17-22-21-15(23(17)19)10-5-3-7-26-10/h3,5,7H,1-2,4,6,8,19H2,(H2,18,25)(H,20,24)
InChIKeyYPPNEVCIYYSJIV-UHFFFAOYSA-N
XLogP2.02
TPSA142.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
2-((4-amino-5-(furan-2-yl)-4H-1,2,4-triazol-3-yl)thio)-N-(2-ethylphenyl)acetamide
CID 662544
2-(4-amino-5-(2-furyl)(1,2,4-triazol-3-ylthio))-N-(6-ethyl-2-methylphenyl)acet amide
CID 663155
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
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-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-[[2-[[4-(2-furanylmethyl)-5-(phenylmethyl)-1,2,4-triazol-3-yl]thio]-1-oxoethyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 645437
2-((4-amino-5-(furan-2-yl)-4H-1,2,4-triazol-3-yl)thio)-N-(2,6-dimethylphenyl)acetamide
CID 663260
ethyl 2-[({[5-(2-furyl)-4H-1,2,4-triazol-3-yl]thio}acetyl)amino]-4,5-dimethyl-3-thiophenecarboxylate
CID 2204979
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-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)n2N)sc2c1CCCC2.
What is the InChIKey of 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?
The InChIKey is YPPNEVCIYYSJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3S2/c18-14(25)13-9-4-1-2-6-11(9)28-16(13)20-12(24)8-27-17-22-21-15(23(17)19)10-5-3-7-26-10/h3,5,7H,1-2,4,6,8,19H2,(H2,18,25)(H,20,24).
What are the key properties of 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?
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 has a molecular weight of 418.50 g/mol, XLogP of 2.02, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 2576460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).