(5S)-N-(pyridin-4-ylmethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide

C20H23N3O2S — CID 95108892

About (5S)-N-(pyridin-4-ylmethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide

(5S)-N-(pyridin-4-ylmethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide (PubChem CID 95108892) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is (5S)-N-(pyridin-4-ylmethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide.

Molecular Properties

• Compound Name: (5S)-N-(pyridin-4-ylmethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
• PubChem CID: 95108892
• Molecular Formula: C20H23N3O2S
• Molecular Weight: 369.49 g/mol
• Exact Mass: 369.15
• IUPAC Name: (5S)-N-(pyridin-4-ylmethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
• SMILES: O=C(NCc1ccncc1)[C@H]1CCc2sc(C(=O)N3CCCC3)cc2C1
• InChI: InChI=1S/C20H23N3O2S/c24-19(22-13-14-5-7-21-8-6-14)15-3-4-17-16(11-15)12-18(26-17)20(25)23-9-1-2-10-23/h5-8,12,15H,1-4,9-11,13H2,(H,22,24)/t15-/m0/s1
• InChIKey: UQSYSUWIFZQMHY-HNNXBMFYSA-N
• XLogP: 2.80
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.49
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (5S)-N-(pyridin-4-ylmethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide (CID 95108892) is (5S)-N-(pyridin-4-ylmethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide.

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

The canonical SMILES for (5S)-N-(pyridin-4-ylmethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide is O=C(NCc1ccncc1)[C@H]1CCc2sc(C(=O)N3CCCC3)cc2C1.

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

The InChIKey is UQSYSUWIFZQMHY-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c24-19(22-13-14-5-7-21-8-6-14)15-3-4-17-16(11-15)12-18(26-17)20(25)23-9-1-2-10-23/h5-8,12,15H,1-4,9-11,13H2,(H,22,24)/t15-/m0/s1.

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

(5S)-N-(pyridin-4-ylmethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide has a molecular weight of 369.49 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-N-(pyridin-4-ylmethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide is sourced from PubChem (CID 95108892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).