2,3,4,5-tetrachloro-6-[[3-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid

C29H20Cl4N2O6S2 — CID 18897745

About 2,3,4,5-tetrachloro-6-[[3-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid

2,3,4,5-tetrachloro-6-[[3-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 18897745) has the molecular formula C29H20Cl4N2O6S2 and a molecular weight of 698.43 g/mol. Its IUPAC name is 2,3,4,5-tetrachloro-6-[[3-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2,3,4,5-tetrachloro-6-[[3-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
• PubChem CID: 18897745
• Molecular Formula: C29H20Cl4N2O6S2
• Molecular Weight: 698.43 g/mol
• Exact Mass: 695.95
• IUPAC Name: 2,3,4,5-tetrachloro-6-[[3-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
• SMILES: CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1cccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)c1
• InChI: InChI=1S/C29H20Cl4N2O6S2/c1-2-41-29(40)19-17(14-7-4-3-5-8-14)12-43-27(19)35-18(36)13-42-16-10-6-9-15(11-16)34-26(37)20-21(28(38)39)23(31)25(33)24(32)22(20)30/h3-12H,2,13H2,1H3,(H,34,37)(H,35,36)(H,38,39)
• InChIKey: NXHFTEGTZKQQJI-UHFFFAOYSA-N
• XLogP: 8.89
• TPSA: 121.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.43
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'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-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The IUPAC name of 2,3,4,5-tetrachloro-6-[[3-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid (CID 18897745) is 2,3,4,5-tetrachloro-6-[[3-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid.

What is the SMILES notation for 2,3,4,5-tetrachloro-6-[[3-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The canonical SMILES for 2,3,4,5-tetrachloro-6-[[3-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1cccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)c1.

What is the InChIKey of 2,3,4,5-tetrachloro-6-[[3-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The InChIKey is NXHFTEGTZKQQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20Cl4N2O6S2/c1-2-41-29(40)19-17(14-7-4-3-5-8-14)12-43-27(19)35-18(36)13-42-16-10-6-9-15(11-16)34-26(37)20-21(28(38)39)23(31)25(33)24(32)22(20)30/h3-12H,2,13H2,1H3,(H,34,37)(H,35,36)(H,38,39).

What are the key properties of 2,3,4,5-tetrachloro-6-[[3-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?

2,3,4,5-tetrachloro-6-[[3-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 698.43 g/mol, XLogP of 8.89, 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-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 18897745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).