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

C29H30N4O7S2 — CID 19731412

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

methyl 4-(4-methoxyphenyl)-2-[[2-[[4-prop-2-enyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 19731412) has the molecular formula C29H30N4O7S2 and a molecular weight of 610.71 g/mol. Its IUPAC name is methyl 4-(4-methoxyphenyl)-2-[[2-[[4-prop-2-enyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(4-methoxyphenyl)-2-[[2-[[4-prop-2-enyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• PubChem CID: 19731412
• Molecular Formula: C29H30N4O7S2
• Molecular Weight: 610.71 g/mol
• Exact Mass: 610.16
• IUPAC Name: methyl 4-(4-methoxyphenyl)-2-[[2-[[4-prop-2-enyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• SMILES: C=CCn1c(SCC(=O)Nc2scc(-c3ccc(OC)cc3)c2C(=O)OC)nnc1-c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C29H30N4O7S2/c1-7-12-33-26(18-13-21(37-3)25(39-5)22(14-18)38-4)31-32-29(33)42-16-23(34)30-27-24(28(35)40-6)20(15-41-27)17-8-10-19(36-2)11-9-17/h7-11,13-15H,1,12,16H2,2-6H3,(H,30,34)
• InChIKey: BRTQJNFPACEHJM-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 123.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	610.71
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 4-(4-methoxyphenyl)-2-[[2-[[4-prop-2-enyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 19731412) is methyl 4-(4-methoxyphenyl)-2-[[2-[[4-prop-2-enyl-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-methoxyphenyl)-2-[[2-[[4-prop-2-enyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?

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

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

The InChIKey is BRTQJNFPACEHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O7S2/c1-7-12-33-26(18-13-21(37-3)25(39-5)22(14-18)38-4)31-32-29(33)42-16-23(34)30-27-24(28(35)40-6)20(15-41-27)17-8-10-19(36-2)11-9-17/h7-11,13-15H,1,12,16H2,2-6H3,(H,30,34).

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

methyl 4-(4-methoxyphenyl)-2-[[2-[[4-prop-2-enyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 610.71 g/mol, XLogP of 5.41, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(4-methoxyphenyl)-2-[[2-[[4-prop-2-enyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19731412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).