N-[[4-(3-chlorophenyl)-5-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide

C30H25ClN6O4S2 — CID 4295877

About N-[[4-(3-chlorophenyl)-5-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide

N-[[4-(3-chlorophenyl)-5-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (PubChem CID 4295877) has the molecular formula C30H25ClN6O4S2 and a molecular weight of 633.16 g/mol. Its IUPAC name is N-[[4-(3-chlorophenyl)-5-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(3-chlorophenyl)-5-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
• PubChem CID: 4295877
• Molecular Formula: C30H25ClN6O4S2
• Molecular Weight: 633.16 g/mol
• Exact Mass: 632.11
• IUPAC Name: N-[[4-(3-chlorophenyl)-5-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide
• SMILES: COc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccco3)n2-c2cccc(Cl)c2)cc1
• InChI: InChI=1S/C30H25ClN6O4S2/c1-40-22-11-9-19(10-12-22)24-16-23(26-8-4-14-42-26)35-37(24)28(38)18-43-30-34-33-27(17-32-29(39)25-7-3-13-41-25)36(30)21-6-2-5-20(31)15-21/h2-15,24H,16-18H2,1H3,(H,32,39)
• InChIKey: WPNYSDMGSXWNKN-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 114.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.16
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-chlorophenyl)-5-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?

The IUPAC name of N-[[4-(3-chlorophenyl)-5-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide (CID 4295877) is N-[[4-(3-chlorophenyl)-5-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide.

What is the SMILES notation for N-[[4-(3-chlorophenyl)-5-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?

The canonical SMILES for N-[[4-(3-chlorophenyl)-5-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is COc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nnc(CNC(=O)c3ccco3)n2-c2cccc(Cl)c2)cc1.

What is the InChIKey of N-[[4-(3-chlorophenyl)-5-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?

The InChIKey is WPNYSDMGSXWNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClN6O4S2/c1-40-22-11-9-19(10-12-22)24-16-23(26-8-4-14-42-26)35-37(24)28(38)18-43-30-34-33-27(17-32-29(39)25-7-3-13-41-25)36(30)21-6-2-5-20(31)15-21/h2-15,24H,16-18H2,1H3,(H,32,39).

What are the key properties of N-[[4-(3-chlorophenyl)-5-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide?

N-[[4-(3-chlorophenyl)-5-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide has a molecular weight of 633.16 g/mol, XLogP of 5.98, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(3-chlorophenyl)-5-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 4295877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).