methyl 4-(4-chlorophenyl)-2-[[2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate

C27H27ClN4O6S2 — CID 17301892

About methyl 4-(4-chlorophenyl)-2-[[2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate

methyl 4-(4-chlorophenyl)-2-[[2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 17301892) has the molecular formula C27H27ClN4O6S2 and a molecular weight of 603.12 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-2-[[2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(4-chlorophenyl)-2-[[2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• PubChem CID: 17301892
• Molecular Formula: C27H27ClN4O6S2
• Molecular Weight: 603.12 g/mol
• Exact Mass: 602.11
• IUPAC Name: methyl 4-(4-chlorophenyl)-2-[[2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• SMILES: CCn1c(SCC(=O)Nc2scc(-c3ccc(Cl)cc3)c2C(=O)OC)nnc1-c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C27H27ClN4O6S2/c1-6-32-24(16-11-19(35-2)23(37-4)20(12-16)36-3)30-31-27(32)40-14-21(33)29-25-22(26(34)38-5)18(13-39-25)15-7-9-17(28)10-8-15/h7-13H,6,14H2,1-5H3,(H,29,33)
• InChIKey: OTPSKHNMXOPHDG-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 113.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	603.12
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorophenyl)-2-[[2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The IUPAC name of methyl 4-(4-chlorophenyl)-2-[[2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 17301892) is methyl 4-(4-chlorophenyl)-2-[[2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

What is the SMILES notation for methyl 4-(4-chlorophenyl)-2-[[2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The canonical SMILES for methyl 4-(4-chlorophenyl)-2-[[2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is CCn1c(SCC(=O)Nc2scc(-c3ccc(Cl)cc3)c2C(=O)OC)nnc1-c1cc(OC)c(OC)c(OC)c1.

What is the InChIKey of methyl 4-(4-chlorophenyl)-2-[[2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The InChIKey is OTPSKHNMXOPHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O6S2/c1-6-32-24(16-11-19(35-2)23(37-4)20(12-16)36-3)30-31-27(32)40-14-21(33)29-25-22(26(34)38-5)18(13-39-25)15-7-9-17(28)10-8-15/h7-13H,6,14H2,1-5H3,(H,29,33).

What are the key properties of methyl 4-(4-chlorophenyl)-2-[[2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?

methyl 4-(4-chlorophenyl)-2-[[2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 603.12 g/mol, XLogP of 5.89, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(4-chlorophenyl)-2-[[2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 17301892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).