8-[[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

C27H20N2O6S — CID 22785159

About 8-[[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

8-[[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (PubChem CID 22785159) has the molecular formula C27H20N2O6S and a molecular weight of 500.53 g/mol. Its IUPAC name is 8-[[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

Molecular Properties

• Compound Name: 8-[[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
• PubChem CID: 22785159
• Molecular Formula: C27H20N2O6S
• Molecular Weight: 500.53 g/mol
• Exact Mass: 500.10
• IUPAC Name: 8-[[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
• SMILES: O=C(CSc1ccc(NC(=O)c2cccc3cccc(C(=O)O)c23)cc1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H20N2O6S/c30-24(28-18-9-12-22-23(13-18)35-15-34-22)14-36-19-10-7-17(8-11-19)29-26(31)20-5-1-3-16-4-2-6-21(25(16)20)27(32)33/h1-13H,14-15H2,(H,28,30)(H,29,31)(H,32,33)
• InChIKey: HUOAXKBNSNBNTC-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.53
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

The IUPAC name of 8-[[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (CID 22785159) is 8-[[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

What is the SMILES notation for 8-[[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

The canonical SMILES for 8-[[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is O=C(CSc1ccc(NC(=O)c2cccc3cccc(C(=O)O)c23)cc1)Nc1ccc2c(c1)OCO2.

What is the InChIKey of 8-[[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

The InChIKey is HUOAXKBNSNBNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O6S/c30-24(28-18-9-12-22-23(13-18)35-15-34-22)14-36-19-10-7-17(8-11-19)29-26(31)20-5-1-3-16-4-2-6-21(25(16)20)27(32)33/h1-13H,14-15H2,(H,28,30)(H,29,31)(H,32,33).

What are the key properties of 8-[[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

8-[[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid has a molecular weight of 500.53 g/mol, XLogP of 5.25, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 22785159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).