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

C25H25N5O4S2 — CID 4580572

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

N-[[4-(2,5-dimethoxyphenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide (PubChem CID 4580572) has the molecular formula C25H25N5O4S2 and a molecular weight of 523.64 g/mol. Its IUPAC name is N-[[4-(2,5-dimethoxyphenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(2,5-dimethoxyphenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
• PubChem CID: 4580572
• Molecular Formula: C25H25N5O4S2
• Molecular Weight: 523.64 g/mol
• Exact Mass: 523.13
• IUPAC Name: N-[[4-(2,5-dimethoxyphenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
• SMILES: COc1ccc(OC)c(-n2c(CNC(=O)c3cccs3)nnc2SCC(=O)Nc2cccc(C)c2)c1
• InChI: InChI=1S/C25H25N5O4S2/c1-16-6-4-7-17(12-16)27-23(31)15-36-25-29-28-22(14-26-24(32)21-8-5-11-35-21)30(25)19-13-18(33-2)9-10-20(19)34-3/h4-13H,14-15H2,1-3H3,(H,26,32)(H,27,31)
• InChIKey: NBBFVZDVIGBPOF-UHFFFAOYSA-N
• XLogP: 4.32
• 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	523.64
LogP ≤ 5	4.32
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-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?

The IUPAC name of N-[[4-(2,5-dimethoxyphenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide (CID 4580572) is N-[[4-(2,5-dimethoxyphenyl)-5-[2-(3-methylanilino)-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-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?

The canonical SMILES for N-[[4-(2,5-dimethoxyphenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide is COc1ccc(OC)c(-n2c(CNC(=O)c3cccs3)nnc2SCC(=O)Nc2cccc(C)c2)c1.

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

The InChIKey is NBBFVZDVIGBPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4S2/c1-16-6-4-7-17(12-16)27-23(31)15-36-25-29-28-22(14-26-24(32)21-8-5-11-35-21)30(25)19-13-18(33-2)9-10-20(19)34-3/h4-13H,14-15H2,1-3H3,(H,26,32)(H,27,31).

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

N-[[4-(2,5-dimethoxyphenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide has a molecular weight of 523.64 g/mol, XLogP of 4.32, 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-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 4580572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).