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

C25H25FN2O2S — CID 2936219

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

N-(2,6-dimethylphenyl)-2-[(4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 2936219) has the molecular formula C25H25FN2O2S and a molecular weight of 436.55 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[(4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-(2,6-dimethylphenyl)-2-[(4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 2936219
• Molecular Formula: C25H25FN2O2S
• Molecular Weight: 436.55 g/mol
• Exact Mass: 436.16
• IUPAC Name: N-(2,6-dimethylphenyl)-2-[(4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: Cc1cccc(C)c1NC(=O)c1c(NC(=O)c2ccc(F)cc2)sc2c1CCC(C)C2
• InChI: InChI=1S/C25H25FN2O2S/c1-14-7-12-19-20(13-14)31-25(28-23(29)17-8-10-18(26)11-9-17)21(19)24(30)27-22-15(2)5-4-6-16(22)3/h4-6,8-11,14H,7,12-13H2,1-3H3,(H,27,30)(H,28,29)
• InChIKey: XULLGTFBEMDDPN-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.55
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-(2,6-dimethylphenyl)-2-[(4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 2936219) is N-(2,6-dimethylphenyl)-2-[(4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for N-(2,6-dimethylphenyl)-2-[(4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1cccc(C)c1NC(=O)c1c(NC(=O)c2ccc(F)cc2)sc2c1CCC(C)C2.

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

The InChIKey is XULLGTFBEMDDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O2S/c1-14-7-12-19-20(13-14)31-25(28-23(29)17-8-10-18(26)11-9-17)21(19)24(30)27-22-15(2)5-4-6-16(22)3/h4-6,8-11,14H,7,12-13H2,1-3H3,(H,27,30)(H,28,29).

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

N-(2,6-dimethylphenyl)-2-[(4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 436.55 g/mol, XLogP of 6.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dimethylphenyl)-2-[(4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2936219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).