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

C29H26N2O5S — CID 18897454

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

8-[[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (PubChem CID 18897454) has the molecular formula C29H26N2O5S and a molecular weight of 514.60 g/mol. Its IUPAC name is 8-[[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

Molecular Properties

• Compound Name: 8-[[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
• PubChem CID: 18897454
• Molecular Formula: C29H26N2O5S
• Molecular Weight: 514.60 g/mol
• Exact Mass: 514.16
• IUPAC Name: 8-[[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
• SMILES: CCC(Sc1cccc(NC(=O)c2cccc3cccc(C(=O)O)c23)c1)C(=O)Nc1ccccc1OC
• InChI: InChI=1S/C29H26N2O5S/c1-3-25(28(33)31-23-15-4-5-16-24(23)36-2)37-20-12-8-11-19(17-20)30-27(32)21-13-6-9-18-10-7-14-22(26(18)21)29(34)35/h4-17,25H,3H2,1-2H3,(H,30,32)(H,31,33)(H,34,35)
• InChIKey: LSGKWXBMZXJMQJ-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.60
LogP ≤ 5	6.31
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-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

The IUPAC name of 8-[[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (CID 18897454) is 8-[[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

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

The canonical SMILES for 8-[[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is CCC(Sc1cccc(NC(=O)c2cccc3cccc(C(=O)O)c23)c1)C(=O)Nc1ccccc1OC.

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

The InChIKey is LSGKWXBMZXJMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O5S/c1-3-25(28(33)31-23-15-4-5-16-24(23)36-2)37-20-12-8-11-19(17-20)30-27(32)21-13-6-9-18-10-7-14-22(26(18)21)29(34)35/h4-17,25H,3H2,1-2H3,(H,30,32)(H,31,33)(H,34,35).

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

8-[[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid has a molecular weight of 514.60 g/mol, XLogP of 6.31, 9 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-oxobutan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 18897454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).