2,3,4,5-tetrachloro-6-[[3-[2-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid

C38H28Cl4N2O6S2 — CID 18897798

About 2,3,4,5-tetrachloro-6-[[3-[2-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid

2,3,4,5-tetrachloro-6-[[3-[2-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 18897798) has the molecular formula C38H28Cl4N2O6S2 and a molecular weight of 814.60 g/mol. Its IUPAC name is 2,3,4,5-tetrachloro-6-[[3-[2-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2,3,4,5-tetrachloro-6-[[3-[2-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
• PubChem CID: 18897798
• Molecular Formula: C38H28Cl4N2O6S2
• Molecular Weight: 814.60 g/mol
• Exact Mass: 812.01
• IUPAC Name: 2,3,4,5-tetrachloro-6-[[3-[2-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
• SMILES: COC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C(=O)O)c2)c2ccccc2)sc2c1CCC(c1ccccc1)C2
• InChI: InChI=1S/C38H28Cl4N2O6S2/c1-50-38(49)26-24-16-15-21(19-9-4-2-5-10-19)17-25(24)52-36(26)44-35(46)33(20-11-6-3-7-12-20)51-23-14-8-13-22(18-23)43-34(45)27-28(37(47)48)30(40)32(42)31(41)29(27)39/h2-14,18,21,33H,15-17H2,1H3,(H,43,45)(H,44,46)(H,47,48)
• InChIKey: CCIUCFWRVRYAQF-UHFFFAOYSA-N
• XLogP: 10.84
• TPSA: 121.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.60
LogP ≤ 5	10.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 2,3,4,5-tetrachloro-6-[[3-[2-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The IUPAC name of 2,3,4,5-tetrachloro-6-[[3-[2-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid (CID 18897798) is 2,3,4,5-tetrachloro-6-[[3-[2-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid.

What is the SMILES notation for 2,3,4,5-tetrachloro-6-[[3-[2-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The canonical SMILES for 2,3,4,5-tetrachloro-6-[[3-[2-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid is COC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C(=O)O)c2)c2ccccc2)sc2c1CCC(c1ccccc1)C2.

What is the InChIKey of 2,3,4,5-tetrachloro-6-[[3-[2-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The InChIKey is CCIUCFWRVRYAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28Cl4N2O6S2/c1-50-38(49)26-24-16-15-21(19-9-4-2-5-10-19)17-25(24)52-36(26)44-35(46)33(20-11-6-3-7-12-20)51-23-14-8-13-22(18-23)43-34(45)27-28(37(47)48)30(40)32(42)31(41)29(27)39/h2-14,18,21,33H,15-17H2,1H3,(H,43,45)(H,44,46)(H,47,48).

What are the key properties of 2,3,4,5-tetrachloro-6-[[3-[2-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid?

2,3,4,5-tetrachloro-6-[[3-[2-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 814.60 g/mol, XLogP of 10.84, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,5-tetrachloro-6-[[3-[2-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 18897798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).