ethyl 2-[[2-[[5-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C32H34ClN5O6S2 — CID 5065387

About ethyl 2-[[2-[[5-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[[5-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 5065387) has the molecular formula C32H34ClN5O6S2 and a molecular weight of 684.24 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[[5-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 5065387
• Molecular Formula: C32H34ClN5O6S2
• Molecular Weight: 684.24 g/mol
• Exact Mass: 683.16
• IUPAC Name: ethyl 2-[[2-[[5-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CSc2nnc(CNC(=O)COc3ccc(Cl)cc3)n2-c2ccc(OCC)cc2)sc2c1CCCC2
• InChI: InChI=1S/C32H34ClN5O6S2/c1-3-42-22-15-11-21(12-16-22)38-26(17-34-27(39)18-44-23-13-9-20(33)10-14-23)36-37-32(38)45-19-28(40)35-30-29(31(41)43-4-2)24-7-5-6-8-25(24)46-30/h9-16H,3-8,17-19H2,1-2H3,(H,34,39)(H,35,40)
• InChIKey: YHJGTTSTTUWBOP-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 133.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	684.24
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[5-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-[[5-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 5065387) is ethyl 2-[[2-[[5-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-[[5-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-[[5-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnc(CNC(=O)COc3ccc(Cl)cc3)n2-c2ccc(OCC)cc2)sc2c1CCCC2.

What is the InChIKey of ethyl 2-[[2-[[5-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is YHJGTTSTTUWBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN5O6S2/c1-3-42-22-15-11-21(12-16-22)38-26(17-34-27(39)18-44-23-13-9-20(33)10-14-23)36-37-32(38)45-19-28(40)35-30-29(31(41)43-4-2)24-7-5-6-8-25(24)46-30/h9-16H,3-8,17-19H2,1-2H3,(H,34,39)(H,35,40).

What are the key properties of ethyl 2-[[2-[[5-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[[2-[[5-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 684.24 g/mol, XLogP of 5.86, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[[5-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 5065387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).