2,3,4,5-tetrachloro-6-[[3-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid

C27H22Cl4N2O6S2 — CID 18897728

About 2,3,4,5-tetrachloro-6-[[3-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid

2,3,4,5-tetrachloro-6-[[3-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 18897728) has the molecular formula C27H22Cl4N2O6S2 and a molecular weight of 676.43 g/mol. Its IUPAC name is 2,3,4,5-tetrachloro-6-[[3-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2,3,4,5-tetrachloro-6-[[3-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
• PubChem CID: 18897728
• Molecular Formula: C27H22Cl4N2O6S2
• Molecular Weight: 676.43 g/mol
• Exact Mass: 673.97
• IUPAC Name: 2,3,4,5-tetrachloro-6-[[3-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
• SMILES: COC(=O)c1c(NC(=O)CSc2cccc(NC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C(=O)O)c2)sc2c1CCCCC2
• InChI: InChI=1S/C27H22Cl4N2O6S2/c1-39-27(38)17-14-8-3-2-4-9-15(14)41-25(17)33-16(34)11-40-13-7-5-6-12(10-13)32-24(35)18-19(26(36)37)21(29)23(31)22(30)20(18)28/h5-7,10H,2-4,8-9,11H2,1H3,(H,32,35)(H,33,34)(H,36,37)
• InChIKey: FIPLWUIDRLTIRH-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 121.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.43
LogP ≤ 5	8.10
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-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The IUPAC name of 2,3,4,5-tetrachloro-6-[[3-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid (CID 18897728) is 2,3,4,5-tetrachloro-6-[[3-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid.

What is the SMILES notation for 2,3,4,5-tetrachloro-6-[[3-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The canonical SMILES for 2,3,4,5-tetrachloro-6-[[3-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid is COC(=O)c1c(NC(=O)CSc2cccc(NC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C(=O)O)c2)sc2c1CCCCC2.

What is the InChIKey of 2,3,4,5-tetrachloro-6-[[3-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The InChIKey is FIPLWUIDRLTIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl4N2O6S2/c1-39-27(38)17-14-8-3-2-4-9-15(14)41-25(17)33-16(34)11-40-13-7-5-6-12(10-13)32-24(35)18-19(26(36)37)21(29)23(31)22(30)20(18)28/h5-7,10H,2-4,8-9,11H2,1H3,(H,32,35)(H,33,34)(H,36,37).

What are the key properties of 2,3,4,5-tetrachloro-6-[[3-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?

2,3,4,5-tetrachloro-6-[[3-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 676.43 g/mol, XLogP of 8.10, 8 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-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 18897728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).