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

C27H34N4O4S2 — CID 19732625

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

ethyl 2-[[2-[[5-(4-butoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 19732625) has the molecular formula C27H34N4O4S2 and a molecular weight of 542.73 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-(4-butoxyphenyl)-4-ethyl-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-(4-butoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 19732625
• Molecular Formula: C27H34N4O4S2
• Molecular Weight: 542.73 g/mol
• Exact Mass: 542.20
• IUPAC Name: ethyl 2-[[2-[[5-(4-butoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCCCOc1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C(=O)OCC)CCCC4)n2CC)cc1
• InChI: InChI=1S/C27H34N4O4S2/c1-4-7-16-35-19-14-12-18(13-15-19)24-29-30-27(31(24)5-2)36-17-22(32)28-25-23(26(33)34-6-3)20-10-8-9-11-21(20)37-25/h12-15H,4-11,16-17H2,1-3H3,(H,28,32)
• InChIKey: XHMIHICDSKQNAT-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.73
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[5-(4-butoxyphenyl)-4-ethyl-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-(4-butoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 19732625) is ethyl 2-[[2-[[5-(4-butoxyphenyl)-4-ethyl-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-(4-butoxyphenyl)-4-ethyl-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-(4-butoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCCCOc1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C(=O)OCC)CCCC4)n2CC)cc1.

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

The InChIKey is XHMIHICDSKQNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4S2/c1-4-7-16-35-19-14-12-18(13-15-19)24-29-30-27(31(24)5-2)36-17-22(32)28-25-23(26(33)34-6-3)20-10-8-9-11-21(20)37-25/h12-15H,4-11,16-17H2,1-3H3,(H,28,32).

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

ethyl 2-[[2-[[5-(4-butoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 542.73 g/mol, XLogP of 5.99, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[[5-(4-butoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 19732625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).