(6S)-N-(2-ethoxyphenyl)-2-[(2-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C25H25FN2O3S — CID 2267323

About (6S)-N-(2-ethoxyphenyl)-2-[(2-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6S)-N-(2-ethoxyphenyl)-2-[(2-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 2267323) has the molecular formula C25H25FN2O3S and a molecular weight of 452.55 g/mol. Its IUPAC name is (6S)-N-(2-ethoxyphenyl)-2-[(2-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6S)-N-(2-ethoxyphenyl)-2-[(2-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 2267323
• Molecular Formula: C25H25FN2O3S
• Molecular Weight: 452.55 g/mol
• Exact Mass: 452.16
• IUPAC Name: (6S)-N-(2-ethoxyphenyl)-2-[(2-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CCOc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2F)sc2c1CC[C@H](C)C2
• InChI: InChI=1S/C25H25FN2O3S/c1-3-31-20-11-7-6-10-19(20)27-24(30)22-17-13-12-15(2)14-21(17)32-25(22)28-23(29)16-8-4-5-9-18(16)26/h4-11,15H,3,12-14H2,1-2H3,(H,27,30)(H,28,29)/t15-/m0/s1
• InChIKey: BVLPGOZORZMIQP-HNNXBMFYSA-N
• XLogP: 5.92
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.55
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (6S)-N-(2-ethoxyphenyl)-2-[(2-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 2267323) is (6S)-N-(2-ethoxyphenyl)-2-[(2-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6S)-N-(2-ethoxyphenyl)-2-[(2-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCOc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2F)sc2c1CC[C@H](C)C2.

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

The InChIKey is BVLPGOZORZMIQP-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H25FN2O3S/c1-3-31-20-11-7-6-10-19(20)27-24(30)22-17-13-12-15(2)14-21(17)32-25(22)28-23(29)16-8-4-5-9-18(16)26/h4-11,15H,3,12-14H2,1-2H3,(H,27,30)(H,28,29)/t15-/m0/s1.

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

(6S)-N-(2-ethoxyphenyl)-2-[(2-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 452.55 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-N-(2-ethoxyphenyl)-2-[(2-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2267323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).