(5S)-N-[(3-fluorophenyl)methyl]-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide

C21H23FN2O3S — CID 95108804

About (5S)-N-[(3-fluorophenyl)methyl]-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide

(5S)-N-[(3-fluorophenyl)methyl]-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide (PubChem CID 95108804) has the molecular formula C21H23FN2O3S and a molecular weight of 402.49 g/mol. Its IUPAC name is (5S)-N-[(3-fluorophenyl)methyl]-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide.

Molecular Properties

• Compound Name: (5S)-N-[(3-fluorophenyl)methyl]-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
• PubChem CID: 95108804
• Molecular Formula: C21H23FN2O3S
• Molecular Weight: 402.49 g/mol
• Exact Mass: 402.14
• IUPAC Name: (5S)-N-[(3-fluorophenyl)methyl]-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
• SMILES: O=C(NCc1cccc(F)c1)[C@H]1CCc2sc(C(=O)N3CCOCC3)cc2C1
• InChI: InChI=1S/C21H23FN2O3S/c22-17-3-1-2-14(10-17)13-23-20(25)15-4-5-18-16(11-15)12-19(28-18)21(26)24-6-8-27-9-7-24/h1-3,10,12,15H,4-9,11,13H2,(H,23,25)/t15-/m0/s1
• InChIKey: JMAXPZIOEYWVOI-HNNXBMFYSA-N
• XLogP: 2.78
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.49
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (5S)-N-[(3-fluorophenyl)methyl]-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide (CID 95108804) is (5S)-N-[(3-fluorophenyl)methyl]-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide.

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

The canonical SMILES for (5S)-N-[(3-fluorophenyl)methyl]-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide is O=C(NCc1cccc(F)c1)[C@H]1CCc2sc(C(=O)N3CCOCC3)cc2C1.

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

The InChIKey is JMAXPZIOEYWVOI-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23FN2O3S/c22-17-3-1-2-14(10-17)13-23-20(25)15-4-5-18-16(11-15)12-19(28-18)21(26)24-6-8-27-9-7-24/h1-3,10,12,15H,4-9,11,13H2,(H,23,25)/t15-/m0/s1.

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

(5S)-N-[(3-fluorophenyl)methyl]-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide has a molecular weight of 402.49 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-N-[(3-fluorophenyl)methyl]-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide is sourced from PubChem (CID 95108804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).