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

C23H20FN3O4S — CID 1319625

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

(6S)-2-[(2-fluorobenzoyl)amino]-6-methyl-N-(3-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 1319625) has the molecular formula C23H20FN3O4S and a molecular weight of 453.50 g/mol. Its IUPAC name is (6S)-2-[(2-fluorobenzoyl)amino]-6-methyl-N-(3-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6S)-2-[(2-fluorobenzoyl)amino]-6-methyl-N-(3-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 1319625
• Molecular Formula: C23H20FN3O4S
• Molecular Weight: 453.50 g/mol
• Exact Mass: 453.12
• IUPAC Name: (6S)-2-[(2-fluorobenzoyl)amino]-6-methyl-N-(3-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: C[C@H]1CCc2c(sc(NC(=O)c3ccccc3F)c2C(=O)Nc2cccc([N+](=O)[O-])c2)C1
• InChI: InChI=1S/C23H20FN3O4S/c1-13-9-10-17-19(11-13)32-23(26-21(28)16-7-2-3-8-18(16)24)20(17)22(29)25-14-5-4-6-15(12-14)27(30)31/h2-8,12-13H,9-11H2,1H3,(H,25,29)(H,26,28)/t13-/m0/s1
• InChIKey: CYSUBPLGSZYQTJ-ZDUSSCGKSA-N
• XLogP: 5.42
• TPSA: 101.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.50
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6S)-2-[(2-fluorobenzoyl)amino]-6-methyl-N-(3-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 1319625) is (6S)-2-[(2-fluorobenzoyl)amino]-6-methyl-N-(3-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6S)-2-[(2-fluorobenzoyl)amino]-6-methyl-N-(3-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is C[C@H]1CCc2c(sc(NC(=O)c3ccccc3F)c2C(=O)Nc2cccc([N+](=O)[O-])c2)C1.

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

The InChIKey is CYSUBPLGSZYQTJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H20FN3O4S/c1-13-9-10-17-19(11-13)32-23(26-21(28)16-7-2-3-8-18(16)24)20(17)22(29)25-14-5-4-6-15(12-14)27(30)31/h2-8,12-13H,9-11H2,1H3,(H,25,29)(H,26,28)/t13-/m0/s1.

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

(6S)-2-[(2-fluorobenzoyl)amino]-6-methyl-N-(3-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 453.50 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2-[(2-fluorobenzoyl)amino]-6-methyl-N-(3-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 1319625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).