N-tert-butyl-2-[[4-(3,5-dimethoxyphenyl)-5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C28H30N6O3S2 — CID 4048892

About N-tert-butyl-2-[[4-(3,5-dimethoxyphenyl)-5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-tert-butyl-2-[[4-(3,5-dimethoxyphenyl)-5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4048892) has the molecular formula C28H30N6O3S2 and a molecular weight of 562.72 g/mol. Its IUPAC name is N-tert-butyl-2-[[4-(3,5-dimethoxyphenyl)-5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[[4-(3,5-dimethoxyphenyl)-5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 4048892
• Molecular Formula: C28H30N6O3S2
• Molecular Weight: 562.72 g/mol
• Exact Mass: 562.18
• IUPAC Name: N-tert-butyl-2-[[4-(3,5-dimethoxyphenyl)-5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: COc1cc(OC)cc(-n2c(SCC(=O)NC(C)(C)C)nnc2-c2cc3c(C)nn(-c4ccccc4)c3s2)c1
• InChI: InChI=1S/C28H30N6O3S2/c1-17-22-15-23(39-26(22)34(32-17)18-10-8-7-9-11-18)25-30-31-27(38-16-24(35)29-28(2,3)4)33(25)19-12-20(36-5)14-21(13-19)37-6/h7-15H,16H2,1-6H3,(H,29,35)
• InChIKey: UWRQNVOIOVEDCI-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 96.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.72
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[4-(3,5-dimethoxyphenyl)-5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-tert-butyl-2-[[4-(3,5-dimethoxyphenyl)-5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4048892) is N-tert-butyl-2-[[4-(3,5-dimethoxyphenyl)-5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-tert-butyl-2-[[4-(3,5-dimethoxyphenyl)-5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-tert-butyl-2-[[4-(3,5-dimethoxyphenyl)-5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1cc(OC)cc(-n2c(SCC(=O)NC(C)(C)C)nnc2-c2cc3c(C)nn(-c4ccccc4)c3s2)c1.

What is the InChIKey of N-tert-butyl-2-[[4-(3,5-dimethoxyphenyl)-5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is UWRQNVOIOVEDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3S2/c1-17-22-15-23(39-26(22)34(32-17)18-10-8-7-9-11-18)25-30-31-27(38-16-24(35)29-28(2,3)4)33(25)19-12-20(36-5)14-21(13-19)37-6/h7-15H,16H2,1-6H3,(H,29,35).

What are the key properties of N-tert-butyl-2-[[4-(3,5-dimethoxyphenyl)-5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-tert-butyl-2-[[4-(3,5-dimethoxyphenyl)-5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 562.72 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[[4-(3,5-dimethoxyphenyl)-5-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4048892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).