2-[[2-[4-methyl-3-[[(2-methylbenzoyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C23H26N6O3S2 — CID 126178839

IUPAC2-[[2-[4-methyl-3-[[(2-methylbenzoyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccccc1C(=O)NCc1nn(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)c(=S)n1C
InChIInChI=1S/C23H26N6O3S2/c1-13-7-3-4-8-14(13)21(32)25-11-17-27-29(23(33)28(17)2)12-18(30)26-22-19(20(24)31)15-9-5-6-10-16(15)34-22/h3-4,7-8H,5-6,9-12H2,1-2H3,(H2,24,31)(H,25,32)(H,26,30)
InChIKeyKUFQBBLXIUWYLI-UHFFFAOYSA-N
MW498.63 g/mol
LogP2.87
Rot. Bonds7

About 2-[[2-[4-methyl-3-[[(2-methylbenzoyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[2-[4-methyl-3-[[(2-methylbenzoyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126178839) has the molecular formula C23H26N6O3S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is 2-[[2-[4-methyl-3-[[(2-methylbenzoyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[4-methyl-3-[[(2-methylbenzoyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID126178839
Molecular FormulaC23H26N6O3S2
Molecular Weight498.63 g/mol
Exact Mass498.15
IUPAC Name2-[[2-[4-methyl-3-[[(2-methylbenzoyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccccc1C(=O)NCc1nn(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)c(=S)n1C
InChIInChI=1S/C23H26N6O3S2/c1-13-7-3-4-8-14(13)21(32)25-11-17-27-29(23(33)28(17)2)12-18(30)26-22-19(20(24)31)15-9-5-6-10-16(15)34-22/h3-4,7-8H,5-6,9-12H2,1-2H3,(H2,24,31)(H,25,32)(H,26,30)
InChIKeyKUFQBBLXIUWYLI-UHFFFAOYSA-N
XLogP2.87
TPSA124.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[[2-[4-methyl-3-[[(2-methylbenzoyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

2-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 712897
2-[(2-methylbenzoyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 21234847
2-[[2,2,2-trichloro-1-[(2-methylbenzoyl)amino]ethyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2830514
2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1222102
ethyl 3-carbamoyl-2-[(2-methylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 3320130
2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 38934612
2-[(2-chlorobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 4592657
2-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3180978
2-[[2-(5-phenyltetrazol-2-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 8552837
N-methyl-2-[(2-methylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 745132
ethyl 2-[[(2R)-2-[[5-[[(2-fluorobenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 98229413
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-methyl-6-phenylpyridine-3-carboxylate
CID 46648767

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-methyl-3-[[(2-methylbenzoyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[2-[4-methyl-3-[[(2-methylbenzoyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126178839) is 2-[[2-[4-methyl-3-[[(2-methylbenzoyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-[4-methyl-3-[[(2-methylbenzoyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[4-methyl-3-[[(2-methylbenzoyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1ccccc1C(=O)NCc1nn(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)c(=S)n1C.
What is the InChIKey of 2-[[2-[4-methyl-3-[[(2-methylbenzoyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is KUFQBBLXIUWYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3S2/c1-13-7-3-4-8-14(13)21(32)25-11-17-27-29(23(33)28(17)2)12-18(30)26-22-19(20(24)31)15-9-5-6-10-16(15)34-22/h3-4,7-8H,5-6,9-12H2,1-2H3,(H2,24,31)(H,25,32)(H,26,30).
What are the key properties of 2-[[2-[4-methyl-3-[[(2-methylbenzoyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2-[4-methyl-3-[[(2-methylbenzoyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 498.63 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-methyl-3-[[(2-methylbenzoyl)amino]methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126178839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).