2,3,4,5-tetrachloro-6-[[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid

C32H23Cl4N3O4S2 — CID 18897790

About 2,3,4,5-tetrachloro-6-[[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid

2,3,4,5-tetrachloro-6-[[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 18897790) has the molecular formula C32H23Cl4N3O4S2 and a molecular weight of 719.50 g/mol. Its IUPAC name is 2,3,4,5-tetrachloro-6-[[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2,3,4,5-tetrachloro-6-[[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
• PubChem CID: 18897790
• Molecular Formula: C32H23Cl4N3O4S2
• Molecular Weight: 719.50 g/mol
• Exact Mass: 716.99
• IUPAC Name: 2,3,4,5-tetrachloro-6-[[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
• SMILES: CC1CCc2c(sc(NC(=O)C(Sc3cccc(NC(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C(=O)O)c3)c3ccccc3)c2C#N)C1
• InChI: InChI=1S/C32H23Cl4N3O4S2/c1-15-10-11-19-20(14-37)31(45-21(19)12-15)39-30(41)28(16-6-3-2-4-7-16)44-18-9-5-8-17(13-18)38-29(40)22-23(32(42)43)25(34)27(36)26(35)24(22)33/h2-9,13,15,28H,10-12H2,1H3,(H,38,40)(H,39,41)(H,42,43)
• InChIKey: KDEBNCPFVRYGJV-UHFFFAOYSA-N
• XLogP: 9.78
• TPSA: 119.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.50
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 2,3,4,5-tetrachloro-6-[[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The IUPAC name of 2,3,4,5-tetrachloro-6-[[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid (CID 18897790) is 2,3,4,5-tetrachloro-6-[[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid.

What is the SMILES notation for 2,3,4,5-tetrachloro-6-[[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The canonical SMILES for 2,3,4,5-tetrachloro-6-[[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid is CC1CCc2c(sc(NC(=O)C(Sc3cccc(NC(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C(=O)O)c3)c3ccccc3)c2C#N)C1.

What is the InChIKey of 2,3,4,5-tetrachloro-6-[[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The InChIKey is KDEBNCPFVRYGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23Cl4N3O4S2/c1-15-10-11-19-20(14-37)31(45-21(19)12-15)39-30(41)28(16-6-3-2-4-7-16)44-18-9-5-8-17(13-18)38-29(40)22-23(32(42)43)25(34)27(36)26(35)24(22)33/h2-9,13,15,28H,10-12H2,1H3,(H,38,40)(H,39,41)(H,42,43).

What are the key properties of 2,3,4,5-tetrachloro-6-[[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid?

2,3,4,5-tetrachloro-6-[[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 719.50 g/mol, XLogP of 9.78, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,5-tetrachloro-6-[[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 18897790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).