N-[[4-(2,5-dimethoxyphenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide

C24H22FN5O4S2 — CID 4199556

About N-[[4-(2,5-dimethoxyphenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide

N-[[4-(2,5-dimethoxyphenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide (PubChem CID 4199556) has the molecular formula C24H22FN5O4S2 and a molecular weight of 527.60 g/mol. Its IUPAC name is N-[[4-(2,5-dimethoxyphenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(2,5-dimethoxyphenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
• PubChem CID: 4199556
• Molecular Formula: C24H22FN5O4S2
• Molecular Weight: 527.60 g/mol
• Exact Mass: 527.11
• IUPAC Name: N-[[4-(2,5-dimethoxyphenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
• SMILES: COc1ccc(OC)c(-n2c(CNC(=O)c3cccs3)nnc2SCC(=O)Nc2ccc(F)cc2)c1
• InChI: InChI=1S/C24H22FN5O4S2/c1-33-17-9-10-19(34-2)18(12-17)30-21(13-26-23(32)20-4-3-11-35-20)28-29-24(30)36-14-22(31)27-16-7-5-15(25)6-8-16/h3-12H,13-14H2,1-2H3,(H,26,32)(H,27,31)
• InChIKey: FHPHSYLDFPTWMD-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 107.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.60
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,5-dimethoxyphenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?

The IUPAC name of N-[[4-(2,5-dimethoxyphenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide (CID 4199556) is N-[[4-(2,5-dimethoxyphenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[[4-(2,5-dimethoxyphenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?

The canonical SMILES for N-[[4-(2,5-dimethoxyphenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide is COc1ccc(OC)c(-n2c(CNC(=O)c3cccs3)nnc2SCC(=O)Nc2ccc(F)cc2)c1.

What is the InChIKey of N-[[4-(2,5-dimethoxyphenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?

The InChIKey is FHPHSYLDFPTWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O4S2/c1-33-17-9-10-19(34-2)18(12-17)30-21(13-26-23(32)20-4-3-11-35-20)28-29-24(30)36-14-22(31)27-16-7-5-15(25)6-8-16/h3-12H,13-14H2,1-2H3,(H,26,32)(H,27,31).

What are the key properties of N-[[4-(2,5-dimethoxyphenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?

N-[[4-(2,5-dimethoxyphenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide has a molecular weight of 527.60 g/mol, XLogP of 4.15, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(2,5-dimethoxyphenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 4199556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).