ethyl 4-[[2-[[4-(2,5-dimethoxyphenyl)-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C31H33N5O7S — CID 44913173

About ethyl 4-[[2-[[4-(2,5-dimethoxyphenyl)-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

ethyl 4-[[2-[[4-(2,5-dimethoxyphenyl)-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 44913173) has the molecular formula C31H33N5O7S and a molecular weight of 619.70 g/mol. Its IUPAC name is ethyl 4-[[2-[[4-(2,5-dimethoxyphenyl)-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[[4-(2,5-dimethoxyphenyl)-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• PubChem CID: 44913173
• Molecular Formula: C31H33N5O7S
• Molecular Weight: 619.70 g/mol
• Exact Mass: 619.21
• IUPAC Name: ethyl 4-[[2-[[4-(2,5-dimethoxyphenyl)-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)Cc3ccc(OC)cc3)n2-c2cc(OC)ccc2OC)cc1
• InChI: InChI=1S/C31H33N5O7S/c1-5-43-30(39)21-8-10-22(11-9-21)33-29(38)19-44-31-35-34-27(36(31)25-17-24(41-3)14-15-26(25)42-4)18-32-28(37)16-20-6-12-23(40-2)13-7-20/h6-15,17H,5,16,18-19H2,1-4H3,(H,32,37)(H,33,38)
• InChIKey: JGJKTGAFIOIORF-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 142.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.70
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[4-(2,5-dimethoxyphenyl)-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-[[4-(2,5-dimethoxyphenyl)-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 44913173) is ethyl 4-[[2-[[4-(2,5-dimethoxyphenyl)-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[2-[[4-(2,5-dimethoxyphenyl)-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[2-[[4-(2,5-dimethoxyphenyl)-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)Cc3ccc(OC)cc3)n2-c2cc(OC)ccc2OC)cc1.

What is the InChIKey of ethyl 4-[[2-[[4-(2,5-dimethoxyphenyl)-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The InChIKey is JGJKTGAFIOIORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O7S/c1-5-43-30(39)21-8-10-22(11-9-21)33-29(38)19-44-31-35-34-27(36(31)25-17-24(41-3)14-15-26(25)42-4)18-32-28(37)16-20-6-12-23(40-2)13-7-20/h6-15,17H,5,16,18-19H2,1-4H3,(H,32,37)(H,33,38).

What are the key properties of ethyl 4-[[2-[[4-(2,5-dimethoxyphenyl)-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

ethyl 4-[[2-[[4-(2,5-dimethoxyphenyl)-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 619.70 g/mol, XLogP of 4.06, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[[4-(2,5-dimethoxyphenyl)-5-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 44913173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).