N-[[4-(4-bromophenyl)-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

C30H25BrN6O4S2 — CID 5045234

About N-[[4-(4-bromophenyl)-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-(4-bromophenyl)-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 5045234) has the molecular formula C30H25BrN6O4S2 and a molecular weight of 677.61 g/mol. Its IUPAC name is N-[[4-(4-bromophenyl)-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-(4-bromophenyl)-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: 5045234
• Molecular Formula: C30H25BrN6O4S2
• Molecular Weight: 677.61 g/mol
• Exact Mass: 676.06
• IUPAC Name: N-[[4-(4-bromophenyl)-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-c2ccc(Br)cc2)cc1
• InChI: InChI=1S/C30H25BrN6O4S2/c1-40-22-12-6-19(7-13-22)24-16-23(26-5-3-15-42-26)35-37(24)28(38)18-43-30-34-33-27(17-32-29(39)25-4-2-14-41-25)36(30)21-10-8-20(31)9-11-21/h2-15,24H,16-18H2,1H3,(H,32,39)
• InChIKey: ZWFRCTMQXVNTCL-UHFFFAOYSA-N
• XLogP: 6.09
• 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	677.61
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-bromophenyl)-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-(4-bromophenyl)-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 5045234) is N-[[4-(4-bromophenyl)-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-(4-bromophenyl)-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-(4-bromophenyl)-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-c2ccc(Br)cc2)cc1.

What is the InChIKey of N-[[4-(4-bromophenyl)-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 ZWFRCTMQXVNTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25BrN6O4S2/c1-40-22-12-6-19(7-13-22)24-16-23(26-5-3-15-42-26)35-37(24)28(38)18-43-30-34-33-27(17-32-29(39)25-4-2-14-41-25)36(30)21-10-8-20(31)9-11-21/h2-15,24H,16-18H2,1H3,(H,32,39).

What are the key properties of N-[[4-(4-bromophenyl)-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-(4-bromophenyl)-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 677.61 g/mol, XLogP of 6.09, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(4-bromophenyl)-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 5045234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).