8-[[3-[1-(2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

C28H24N2O5S — CID 18897310

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

8-[[3-[1-(2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (PubChem CID 18897310) has the molecular formula C28H24N2O5S and a molecular weight of 500.58 g/mol. Its IUPAC name is 8-[[3-[1-(2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

Molecular Properties

• Compound Name: 8-[[3-[1-(2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
• PubChem CID: 18897310
• Molecular Formula: C28H24N2O5S
• Molecular Weight: 500.58 g/mol
• Exact Mass: 500.14
• IUPAC Name: 8-[[3-[1-(2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
• SMILES: COc1ccccc1NC(=O)C(C)Sc1cccc(NC(=O)c2cccc3cccc(C(=O)O)c23)c1
• InChI: InChI=1S/C28H24N2O5S/c1-17(26(31)30-23-14-3-4-15-24(23)35-2)36-20-11-7-10-19(16-20)29-27(32)21-12-5-8-18-9-6-13-22(25(18)21)28(33)34/h3-17H,1-2H3,(H,29,32)(H,30,31)(H,33,34)
• InChIKey: KVOGWIVEVKJFKF-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.58
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 8-[[3-[1-(2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (CID 18897310) is 8-[[3-[1-(2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

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

The canonical SMILES for 8-[[3-[1-(2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is COc1ccccc1NC(=O)C(C)Sc1cccc(NC(=O)c2cccc3cccc(C(=O)O)c23)c1.

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

The InChIKey is KVOGWIVEVKJFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O5S/c1-17(26(31)30-23-14-3-4-15-24(23)35-2)36-20-11-7-10-19(16-20)29-27(32)21-12-5-8-18-9-6-13-22(25(18)21)28(33)34/h3-17H,1-2H3,(H,29,32)(H,30,31)(H,33,34).

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

8-[[3-[1-(2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid has a molecular weight of 500.58 g/mol, XLogP of 5.92, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[3-[1-(2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 18897310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).