(6S)-2-[(4-chlorophenyl)methylideneamino]-6-methyl-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C24H23ClN2OS — CID 27525870

About (6S)-2-[(4-chlorophenyl)methylideneamino]-6-methyl-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6S)-2-[(4-chlorophenyl)methylideneamino]-6-methyl-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 27525870) has the molecular formula C24H23ClN2OS and a molecular weight of 422.98 g/mol. Its IUPAC name is (6S)-2-[(4-chlorophenyl)methylideneamino]-6-methyl-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6S)-2-[(4-chlorophenyl)methylideneamino]-6-methyl-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 27525870
• Molecular Formula: C24H23ClN2OS
• Molecular Weight: 422.98 g/mol
• Exact Mass: 422.12
• IUPAC Name: (6S)-2-[(4-chlorophenyl)methylideneamino]-6-methyl-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: Cc1ccccc1NC(=O)c1c(N=Cc2ccc(Cl)cc2)sc2c1CC[C@H](C)C2
• InChI: InChI=1S/C24H23ClN2OS/c1-15-7-12-19-21(13-15)29-24(26-14-17-8-10-18(25)11-9-17)22(19)23(28)27-20-6-4-3-5-16(20)2/h3-6,8-11,14-15H,7,12-13H2,1-2H3,(H,27,28)/t15-/m0/s1
• InChIKey: UNTAVFARBIDCDS-HNNXBMFYSA-N
• XLogP: 6.84
• TPSA: 41.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.98
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6S)-2-[(4-chlorophenyl)methylideneamino]-6-methyl-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 27525870) is (6S)-2-[(4-chlorophenyl)methylideneamino]-6-methyl-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6S)-2-[(4-chlorophenyl)methylideneamino]-6-methyl-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1ccccc1NC(=O)c1c(N=Cc2ccc(Cl)cc2)sc2c1CC[C@H](C)C2.

What is the InChIKey of (6S)-2-[(4-chlorophenyl)methylideneamino]-6-methyl-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is UNTAVFARBIDCDS-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H23ClN2OS/c1-15-7-12-19-21(13-15)29-24(26-14-17-8-10-18(25)11-9-17)22(19)23(28)27-20-6-4-3-5-16(20)2/h3-6,8-11,14-15H,7,12-13H2,1-2H3,(H,27,28)/t15-/m0/s1.

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

(6S)-2-[(4-chlorophenyl)methylideneamino]-6-methyl-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 422.98 g/mol, XLogP of 6.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2-[(4-chlorophenyl)methylideneamino]-6-methyl-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 27525870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).