8-[[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

C34H27ClN2O6S — CID 22786624

About 8-[[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

8-[[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (PubChem CID 22786624) has the molecular formula C34H27ClN2O6S and a molecular weight of 627.12 g/mol. Its IUPAC name is 8-[[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

Molecular Properties

• Compound Name: 8-[[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
• PubChem CID: 22786624
• Molecular Formula: C34H27ClN2O6S
• Molecular Weight: 627.12 g/mol
• Exact Mass: 626.13
• IUPAC Name: 8-[[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
• SMILES: COc1cc(OC)c(NC(=O)C(Sc2ccc(NC(=O)c3cccc4cccc(C(=O)O)c34)cc2)c2ccccc2)cc1Cl
• InChI: InChI=1S/C34H27ClN2O6S/c1-42-28-19-29(43-2)27(18-26(28)35)37-33(39)31(21-8-4-3-5-9-21)44-23-16-14-22(15-17-23)36-32(38)24-12-6-10-20-11-7-13-25(30(20)24)34(40)41/h3-19,31H,1-2H3,(H,36,38)(H,37,39)(H,40,41)
• InChIKey: LXOLWASYPJPCQJ-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.12
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

The IUPAC name of 8-[[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (CID 22786624) is 8-[[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

What is the SMILES notation for 8-[[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

The canonical SMILES for 8-[[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is COc1cc(OC)c(NC(=O)C(Sc2ccc(NC(=O)c3cccc4cccc(C(=O)O)c34)cc2)c2ccccc2)cc1Cl.

What is the InChIKey of 8-[[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

The InChIKey is LXOLWASYPJPCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27ClN2O6S/c1-42-28-19-29(43-2)27(18-26(28)35)37-33(39)31(21-8-4-3-5-9-21)44-23-16-14-22(15-17-23)36-32(38)24-12-6-10-20-11-7-13-25(30(20)24)34(40)41/h3-19,31H,1-2H3,(H,36,38)(H,37,39)(H,40,41).

What are the key properties of 8-[[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

8-[[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid has a molecular weight of 627.12 g/mol, XLogP of 7.93, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 22786624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).