2-[[3-[1-[(6-benzyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid

C34H29Cl4N3O6S2 — CID 18897771

About 2-[[3-[1-[(6-benzyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid

2-[[3-[1-[(6-benzyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid (PubChem CID 18897771) has the molecular formula C34H29Cl4N3O6S2 and a molecular weight of 781.57 g/mol. Its IUPAC name is 2-[[3-[1-[(6-benzyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid.

Molecular Properties

• Compound Name: 2-[[3-[1-[(6-benzyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
• PubChem CID: 18897771
• Molecular Formula: C34H29Cl4N3O6S2
• Molecular Weight: 781.57 g/mol
• Exact Mass: 779.03
• IUPAC Name: 2-[[3-[1-[(6-benzyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
• SMILES: CCC(Sc1cccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)c1)C(=O)Nc1sc2c(c1C(=O)OC)CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C34H29Cl4N3O6S2/c1-3-21(48-19-11-7-10-18(14-19)39-31(43)24-25(33(44)45)27(36)29(38)28(37)26(24)35)30(42)40-32-23(34(46)47-2)20-12-13-41(16-22(20)49-32)15-17-8-5-4-6-9-17/h4-11,14,21H,3,12-13,15-16H2,1-2H3,(H,39,43)(H,40,42)(H,44,45)
• InChIKey: ZBSSIINPTKMZRX-UHFFFAOYSA-N
• XLogP: 9.17
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.57
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-[(6-benzyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid?

The IUPAC name of 2-[[3-[1-[(6-benzyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid (CID 18897771) is 2-[[3-[1-[(6-benzyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid.

What is the SMILES notation for 2-[[3-[1-[(6-benzyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid?

The canonical SMILES for 2-[[3-[1-[(6-benzyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid is CCC(Sc1cccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)c1)C(=O)Nc1sc2c(c1C(=O)OC)CCN(Cc1ccccc1)C2.

What is the InChIKey of 2-[[3-[1-[(6-benzyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid?

The InChIKey is ZBSSIINPTKMZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29Cl4N3O6S2/c1-3-21(48-19-11-7-10-18(14-19)39-31(43)24-25(33(44)45)27(36)29(38)28(37)26(24)35)30(42)40-32-23(34(46)47-2)20-12-13-41(16-22(20)49-32)15-17-8-5-4-6-9-17/h4-11,14,21H,3,12-13,15-16H2,1-2H3,(H,39,43)(H,40,42)(H,44,45).

What are the key properties of 2-[[3-[1-[(6-benzyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid?

2-[[3-[1-[(6-benzyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid has a molecular weight of 781.57 g/mol, XLogP of 9.17, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[1-[(6-benzyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid is sourced from PubChem (CID 18897771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).