8-[[4-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

C29H26N2O4S — CID 22786469

About 8-[[4-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

8-[[4-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (PubChem CID 22786469) has the molecular formula C29H26N2O4S and a molecular weight of 498.60 g/mol. Its IUPAC name is 8-[[4-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

Molecular Properties

• Compound Name: 8-[[4-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
• PubChem CID: 22786469
• Molecular Formula: C29H26N2O4S
• Molecular Weight: 498.60 g/mol
• Exact Mass: 498.16
• IUPAC Name: 8-[[4-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
• SMILES: Cc1cccc(NC(=O)C(C)Sc2ccc(NC(=O)c3cccc4cccc(C(=O)O)c34)cc2)c1C
• InChI: InChI=1S/C29H26N2O4S/c1-17-7-4-12-25(18(17)2)31-27(32)19(3)36-22-15-13-21(14-16-22)30-28(33)23-10-5-8-20-9-6-11-24(26(20)23)29(34)35/h4-16,19H,1-3H3,(H,30,33)(H,31,32)(H,34,35)
• InChIKey: BHMCTUIRLJYQFP-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 95.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.60
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8-[[4-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

The IUPAC name of 8-[[4-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (CID 22786469) is 8-[[4-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

What is the SMILES notation for 8-[[4-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

The canonical SMILES for 8-[[4-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is Cc1cccc(NC(=O)C(C)Sc2ccc(NC(=O)c3cccc4cccc(C(=O)O)c34)cc2)c1C.

What is the InChIKey of 8-[[4-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

The InChIKey is BHMCTUIRLJYQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O4S/c1-17-7-4-12-25(18(17)2)31-27(32)19(3)36-22-15-13-21(14-16-22)30-28(33)23-10-5-8-20-9-6-11-24(26(20)23)29(34)35/h4-16,19H,1-3H3,(H,30,33)(H,31,32)(H,34,35).

What are the key properties of 8-[[4-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

8-[[4-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid has a molecular weight of 498.60 g/mol, XLogP of 6.53, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[4-[1-(2,3-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 22786469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).