(5S)-N-(2,5-dimethoxyphenyl)-2-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide

C23H28N2O4S — CID 95108992

About (5S)-N-(2,5-dimethoxyphenyl)-2-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide

(5S)-N-(2,5-dimethoxyphenyl)-2-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide (PubChem CID 95108992) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is (5S)-N-(2,5-dimethoxyphenyl)-2-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide.

Molecular Properties

• Compound Name: (5S)-N-(2,5-dimethoxyphenyl)-2-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
• PubChem CID: 95108992
• Molecular Formula: C23H28N2O4S
• Molecular Weight: 428.55 g/mol
• Exact Mass: 428.18
• IUPAC Name: (5S)-N-(2,5-dimethoxyphenyl)-2-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
• SMILES: COc1ccc(OC)c(NC(=O)[C@H]2CCc3sc(C(=O)N4CCCCC4)cc3C2)c1
• InChI: InChI=1S/C23H28N2O4S/c1-28-17-7-8-19(29-2)18(14-17)24-22(26)15-6-9-20-16(12-15)13-21(30-20)23(27)25-10-4-3-5-11-25/h7-8,13-15H,3-6,9-12H2,1-2H3,(H,24,26)/t15-/m0/s1
• InChIKey: XTTYMHSYQTVPQG-HNNXBMFYSA-N
• XLogP: 4.14
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.55
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5S)-N-(2,5-dimethoxyphenyl)-2-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?

The IUPAC name of (5S)-N-(2,5-dimethoxyphenyl)-2-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide (CID 95108992) is (5S)-N-(2,5-dimethoxyphenyl)-2-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide.

What is the SMILES notation for (5S)-N-(2,5-dimethoxyphenyl)-2-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?

The canonical SMILES for (5S)-N-(2,5-dimethoxyphenyl)-2-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide is COc1ccc(OC)c(NC(=O)[C@H]2CCc3sc(C(=O)N4CCCCC4)cc3C2)c1.

What is the InChIKey of (5S)-N-(2,5-dimethoxyphenyl)-2-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?

The InChIKey is XTTYMHSYQTVPQG-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-28-17-7-8-19(29-2)18(14-17)24-22(26)15-6-9-20-16(12-15)13-21(30-20)23(27)25-10-4-3-5-11-25/h7-8,13-15H,3-6,9-12H2,1-2H3,(H,24,26)/t15-/m0/s1.

What are the key properties of (5S)-N-(2,5-dimethoxyphenyl)-2-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?

(5S)-N-(2,5-dimethoxyphenyl)-2-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide has a molecular weight of 428.55 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-N-(2,5-dimethoxyphenyl)-2-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide is sourced from PubChem (CID 95108992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).