2-benzamido-N-(3-chlorophenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C23H21ClN2O2S — CID 5116035

About 2-benzamido-N-(3-chlorophenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-benzamido-N-(3-chlorophenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 5116035) has the molecular formula C23H21ClN2O2S and a molecular weight of 424.95 g/mol. Its IUPAC name is 2-benzamido-N-(3-chlorophenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-benzamido-N-(3-chlorophenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 5116035
• Molecular Formula: C23H21ClN2O2S
• Molecular Weight: 424.95 g/mol
• Exact Mass: 424.10
• IUPAC Name: 2-benzamido-N-(3-chlorophenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC1CCc2c(sc(NC(=O)c3ccccc3)c2C(=O)Nc2cccc(Cl)c2)C1
• InChI: InChI=1S/C23H21ClN2O2S/c1-14-10-11-18-19(12-14)29-23(26-21(27)15-6-3-2-4-7-15)20(18)22(28)25-17-9-5-8-16(24)13-17/h2-9,13-14H,10-12H2,1H3,(H,25,28)(H,26,27)
• InChIKey: PJRPKPCYFSPENQ-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.95
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-benzamido-N-(3-chlorophenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of 2-benzamido-N-(3-chlorophenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 5116035) is 2-benzamido-N-(3-chlorophenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for 2-benzamido-N-(3-chlorophenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for 2-benzamido-N-(3-chlorophenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC1CCc2c(sc(NC(=O)c3ccccc3)c2C(=O)Nc2cccc(Cl)c2)C1.

What is the InChIKey of 2-benzamido-N-(3-chlorophenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is PJRPKPCYFSPENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O2S/c1-14-10-11-18-19(12-14)29-23(26-21(27)15-6-3-2-4-7-15)20(18)22(28)25-17-9-5-8-16(24)13-17/h2-9,13-14H,10-12H2,1H3,(H,25,28)(H,26,27).

What are the key properties of 2-benzamido-N-(3-chlorophenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

2-benzamido-N-(3-chlorophenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 424.95 g/mol, XLogP of 6.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzamido-N-(3-chlorophenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 5116035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).