N-benzyl-2-[[2-[[5-[(1R)-1-[(4-chlorobenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C32H33ClN6O3S2 — CID 126356517

About N-benzyl-2-[[2-[[5-[(1R)-1-[(4-chlorobenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-benzyl-2-[[2-[[5-[(1R)-1-[(4-chlorobenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126356517) has the molecular formula C32H33ClN6O3S2 and a molecular weight of 649.24 g/mol. Its IUPAC name is N-benzyl-2-[[2-[[5-[(1R)-1-[(4-chlorobenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-2-[[2-[[5-[(1R)-1-[(4-chlorobenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126356517
• Molecular Formula: C32H33ClN6O3S2
• Molecular Weight: 649.24 g/mol
• Exact Mass: 648.17
• IUPAC Name: N-benzyl-2-[[2-[[5-[(1R)-1-[(4-chlorobenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)NCc2ccccc2)CCCC3)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C32H33ClN6O3S2/c1-3-17-39-28(20(2)35-29(41)22-13-15-23(33)16-14-22)37-38-32(39)43-19-26(40)36-31-27(24-11-7-8-12-25(24)44-31)30(42)34-18-21-9-5-4-6-10-21/h3-6,9-10,13-16,20H,1,7-8,11-12,17-19H2,2H3,(H,34,42)(H,35,41)(H,36,40)/t20-/m1/s1
• InChIKey: VWNCHCNHYFDVDH-HXUWFJFHSA-N
• XLogP: 6.21
• TPSA: 118.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.24
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[2-[[5-[(1R)-1-[(4-chlorobenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of N-benzyl-2-[[2-[[5-[(1R)-1-[(4-chlorobenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126356517) is N-benzyl-2-[[2-[[5-[(1R)-1-[(4-chlorobenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for N-benzyl-2-[[2-[[5-[(1R)-1-[(4-chlorobenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for N-benzyl-2-[[2-[[5-[(1R)-1-[(4-chlorobenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is C=CCn1c(SCC(=O)Nc2sc3c(c2C(=O)NCc2ccccc2)CCCC3)nnc1[C@@H](C)NC(=O)c1ccc(Cl)cc1.

What is the InChIKey of N-benzyl-2-[[2-[[5-[(1R)-1-[(4-chlorobenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is VWNCHCNHYFDVDH-HXUWFJFHSA-N. The full InChI is InChI=1S/C32H33ClN6O3S2/c1-3-17-39-28(20(2)35-29(41)22-13-15-23(33)16-14-22)37-38-32(39)43-19-26(40)36-31-27(24-11-7-8-12-25(24)44-31)30(42)34-18-21-9-5-4-6-10-21/h3-6,9-10,13-16,20H,1,7-8,11-12,17-19H2,2H3,(H,34,42)(H,35,41)(H,36,40)/t20-/m1/s1.

What are the key properties of N-benzyl-2-[[2-[[5-[(1R)-1-[(4-chlorobenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

N-benzyl-2-[[2-[[5-[(1R)-1-[(4-chlorobenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 649.24 g/mol, XLogP of 6.21, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[[2-[[5-[(1R)-1-[(4-chlorobenzoyl)amino]ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126356517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).