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

C31H34N4O4S2 — CID 17306677

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

methyl 4-(2,5-dimethylphenyl)-2-[[2-[[5-[1-(4-ethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 17306677) has the molecular formula C31H34N4O4S2 and a molecular weight of 590.77 g/mol. Its IUPAC name is methyl 4-(2,5-dimethylphenyl)-2-[[2-[[5-[1-(4-ethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(2,5-dimethylphenyl)-2-[[2-[[5-[1-(4-ethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• PubChem CID: 17306677
• Molecular Formula: C31H34N4O4S2
• Molecular Weight: 590.77 g/mol
• Exact Mass: 590.20
• IUPAC Name: methyl 4-(2,5-dimethylphenyl)-2-[[2-[[5-[1-(4-ethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• SMILES: C=CCn1c(SCC(=O)Nc2scc(-c3cc(C)ccc3C)c2C(=O)OC)nnc1C(C)Oc1ccc(CC)cc1
• InChI: InChI=1S/C31H34N4O4S2/c1-7-15-35-28(21(5)39-23-13-11-22(8-2)12-14-23)33-34-31(35)41-18-26(36)32-29-27(30(37)38-6)25(17-40-29)24-16-19(3)9-10-20(24)4/h7,9-14,16-17,21H,1,8,15,18H2,2-6H3,(H,32,36)
• InChIKey: ZHPRXPALYWFLSJ-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.77
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(2,5-dimethylphenyl)-2-[[2-[[5-[1-(4-ethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The IUPAC name of methyl 4-(2,5-dimethylphenyl)-2-[[2-[[5-[1-(4-ethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 17306677) is methyl 4-(2,5-dimethylphenyl)-2-[[2-[[5-[1-(4-ethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

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

The canonical SMILES for methyl 4-(2,5-dimethylphenyl)-2-[[2-[[5-[1-(4-ethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is C=CCn1c(SCC(=O)Nc2scc(-c3cc(C)ccc3C)c2C(=O)OC)nnc1C(C)Oc1ccc(CC)cc1.

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

The InChIKey is ZHPRXPALYWFLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O4S2/c1-7-15-35-28(21(5)39-23-13-11-22(8-2)12-14-23)33-34-31(35)41-18-26(36)32-29-27(30(37)38-6)25(17-40-29)24-16-19(3)9-10-20(24)4/h7,9-14,16-17,21H,1,8,15,18H2,2-6H3,(H,32,36).

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

methyl 4-(2,5-dimethylphenyl)-2-[[2-[[5-[1-(4-ethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 590.77 g/mol, XLogP of 7.03, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(2,5-dimethylphenyl)-2-[[2-[[5-[1-(4-ethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 17306677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).