2-[[3-[1-(4-carbamoylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid

C25H19Cl4N3O5S — CID 18896038

About 2-[[3-[1-(4-carbamoylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid

2-[[3-[1-(4-carbamoylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid (PubChem CID 18896038) has the molecular formula C25H19Cl4N3O5S and a molecular weight of 615.32 g/mol. Its IUPAC name is 2-[[3-[1-(4-carbamoylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid.

Molecular Properties

• Compound Name: 2-[[3-[1-(4-carbamoylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
• PubChem CID: 18896038
• Molecular Formula: C25H19Cl4N3O5S
• Molecular Weight: 615.32 g/mol
• Exact Mass: 612.98
• IUPAC Name: 2-[[3-[1-(4-carbamoylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
• SMILES: CCC(Sc1cccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)c1)C(=O)Nc1ccc(C(N)=O)cc1
• InChI: InChI=1S/C25H19Cl4N3O5S/c1-2-15(23(34)31-12-8-6-11(7-9-12)22(30)33)38-14-5-3-4-13(10-14)32-24(35)16-17(25(36)37)19(27)21(29)20(28)18(16)26/h3-10,15H,2H2,1H3,(H2,30,33)(H,31,34)(H,32,35)(H,36,37)
• InChIKey: OYWOQBRTYOEVFV-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 138.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.32
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-(4-carbamoylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid?

The IUPAC name of 2-[[3-[1-(4-carbamoylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid (CID 18896038) is 2-[[3-[1-(4-carbamoylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid.

What is the SMILES notation for 2-[[3-[1-(4-carbamoylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid?

The canonical SMILES for 2-[[3-[1-(4-carbamoylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid is CCC(Sc1cccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)c1)C(=O)Nc1ccc(C(N)=O)cc1.

What is the InChIKey of 2-[[3-[1-(4-carbamoylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid?

The InChIKey is OYWOQBRTYOEVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl4N3O5S/c1-2-15(23(34)31-12-8-6-11(7-9-12)22(30)33)38-14-5-3-4-13(10-14)32-24(35)16-17(25(36)37)19(27)21(29)20(28)18(16)26/h3-10,15H,2H2,1H3,(H2,30,33)(H,31,34)(H,32,35)(H,36,37).

What are the key properties of 2-[[3-[1-(4-carbamoylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid?

2-[[3-[1-(4-carbamoylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid has a molecular weight of 615.32 g/mol, XLogP of 6.86, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[1-(4-carbamoylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid is sourced from PubChem (CID 18896038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).