N-(2,3-dihydro-1H-inden-2-yl)-2-[[4-(2-phenylethyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C33H38N4O4S — CID 17078354

About N-(2,3-dihydro-1H-inden-2-yl)-2-[[4-(2-phenylethyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,3-dihydro-1H-inden-2-yl)-2-[[4-(2-phenylethyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 17078354) has the molecular formula C33H38N4O4S and a molecular weight of 586.76 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-inden-2-yl)-2-[[4-(2-phenylethyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1H-inden-2-yl)-2-[[4-(2-phenylethyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 17078354
• Molecular Formula: C33H38N4O4S
• Molecular Weight: 586.76 g/mol
• Exact Mass: 586.26
• IUPAC Name: N-(2,3-dihydro-1H-inden-2-yl)-2-[[4-(2-phenylethyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CCOc1cc(-c2nnc(SCC(=O)NC3Cc4ccccc4C3)n2CCc2ccccc2)cc(OCC)c1OCC
• InChI: InChI=1S/C33H38N4O4S/c1-4-39-28-20-26(21-29(40-5-2)31(28)41-6-3)32-35-36-33(37(32)17-16-23-12-8-7-9-13-23)42-22-30(38)34-27-18-24-14-10-11-15-25(24)19-27/h7-15,20-21,27H,4-6,16-19,22H2,1-3H3,(H,34,38)
• InChIKey: GTRRAYLEBSNSPI-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.76
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-inden-2-yl)-2-[[4-(2-phenylethyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(2,3-dihydro-1H-inden-2-yl)-2-[[4-(2-phenylethyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 17078354) is N-(2,3-dihydro-1H-inden-2-yl)-2-[[4-(2-phenylethyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(2,3-dihydro-1H-inden-2-yl)-2-[[4-(2-phenylethyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(2,3-dihydro-1H-inden-2-yl)-2-[[4-(2-phenylethyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCOc1cc(-c2nnc(SCC(=O)NC3Cc4ccccc4C3)n2CCc2ccccc2)cc(OCC)c1OCC.

What is the InChIKey of N-(2,3-dihydro-1H-inden-2-yl)-2-[[4-(2-phenylethyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is GTRRAYLEBSNSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O4S/c1-4-39-28-20-26(21-29(40-5-2)31(28)41-6-3)32-35-36-33(37(32)17-16-23-12-8-7-9-13-23)42-22-30(38)34-27-18-24-14-10-11-15-25(24)19-27/h7-15,20-21,27H,4-6,16-19,22H2,1-3H3,(H,34,38).

What are the key properties of N-(2,3-dihydro-1H-inden-2-yl)-2-[[4-(2-phenylethyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(2,3-dihydro-1H-inden-2-yl)-2-[[4-(2-phenylethyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 586.76 g/mol, XLogP of 5.76, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1H-inden-2-yl)-2-[[4-(2-phenylethyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 17078354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).