5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]thiophene-2-carboxamide

C27H20FN5O2S — CID 55990916

About 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]thiophene-2-carboxamide

5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]thiophene-2-carboxamide (PubChem CID 55990916) has the molecular formula C27H20FN5O2S and a molecular weight of 497.56 g/mol. Its IUPAC name is 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]thiophene-2-carboxamide
• PubChem CID: 55990916
• Molecular Formula: C27H20FN5O2S
• Molecular Weight: 497.56 g/mol
• Exact Mass: 497.13
• IUPAC Name: 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]thiophene-2-carboxamide
• SMILES: Cc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)Nc1ccccc1-c1nc(-c2ccccc2)n[nH]1
• InChI: InChI=1S/C27H20FN5O2S/c1-16-14-22(30-26(34)18-10-7-11-19(28)15-18)36-23(16)27(35)29-21-13-6-5-12-20(21)25-31-24(32-33-25)17-8-3-2-4-9-17/h2-15H,1H3,(H,29,35)(H,30,34)(H,31,32,33)
• InChIKey: XOCAMPAGNDXCAZ-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.56
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]thiophene-2-carboxamide?

The IUPAC name of 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]thiophene-2-carboxamide (CID 55990916) is 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]thiophene-2-carboxamide?

The canonical SMILES for 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]thiophene-2-carboxamide is Cc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)Nc1ccccc1-c1nc(-c2ccccc2)n[nH]1.

What is the InChIKey of 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]thiophene-2-carboxamide?

The InChIKey is XOCAMPAGNDXCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN5O2S/c1-16-14-22(30-26(34)18-10-7-11-19(28)15-18)36-23(16)27(35)29-21-13-6-5-12-20(21)25-31-24(32-33-25)17-8-3-2-4-9-17/h2-15H,1H3,(H,29,35)(H,30,34)(H,31,32,33).

What are the key properties of 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]thiophene-2-carboxamide?

5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]thiophene-2-carboxamide has a molecular weight of 497.56 g/mol, XLogP of 6.15, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-fluorobenzoyl)amino]-3-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 55990916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).