8-[[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

C27H22N2O5S — CID 22786562

About 8-[[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

8-[[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (PubChem CID 22786562) has the molecular formula C27H22N2O5S and a molecular weight of 486.55 g/mol. Its IUPAC name is 8-[[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

Molecular Properties

• Compound Name: 8-[[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
• PubChem CID: 22786562
• Molecular Formula: C27H22N2O5S
• Molecular Weight: 486.55 g/mol
• Exact Mass: 486.12
• IUPAC Name: 8-[[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
• SMILES: COc1cccc(NC(=O)CSc2ccc(NC(=O)c3cccc4cccc(C(=O)O)c34)cc2)c1
• InChI: InChI=1S/C27H22N2O5S/c1-34-20-8-4-7-19(15-20)28-24(30)16-35-21-13-11-18(12-14-21)29-26(31)22-9-2-5-17-6-3-10-23(25(17)22)27(32)33/h2-15H,16H2,1H3,(H,28,30)(H,29,31)(H,32,33)
• InChIKey: YBWAYKMFBWORBU-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.55
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-[[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

The IUPAC name of 8-[[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (CID 22786562) is 8-[[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

What is the SMILES notation for 8-[[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

The canonical SMILES for 8-[[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is COc1cccc(NC(=O)CSc2ccc(NC(=O)c3cccc4cccc(C(=O)O)c34)cc2)c1.

What is the InChIKey of 8-[[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

The InChIKey is YBWAYKMFBWORBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O5S/c1-34-20-8-4-7-19(15-20)28-24(30)16-35-21-13-11-18(12-14-21)29-26(31)22-9-2-5-17-6-3-10-23(25(17)22)27(32)33/h2-15H,16H2,1H3,(H,28,30)(H,29,31)(H,32,33).

What are the key properties of 8-[[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

8-[[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid has a molecular weight of 486.55 g/mol, XLogP of 5.53, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 22786562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).