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

C28H27ClN4O4S2 — CID 21166452

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

methyl 4-(4-chlorophenyl)-2-[[2-[[5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 21166452) has the molecular formula C28H27ClN4O4S2 and a molecular weight of 583.14 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-2-[[2-[[5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(4-chlorophenyl)-2-[[2-[[5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• PubChem CID: 21166452
• Molecular Formula: C28H27ClN4O4S2
• Molecular Weight: 583.14 g/mol
• Exact Mass: 582.12
• IUPAC Name: methyl 4-(4-chlorophenyl)-2-[[2-[[5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• SMILES: C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1scc(-c2ccc(Cl)cc2)c1C(=O)OC
• InChI: InChI=1S/C28H27ClN4O4S2/c1-5-13-33-23(14-37-22-8-6-7-17(2)18(22)3)31-32-28(33)39-16-24(34)30-26-25(27(35)36-4)21(15-38-26)19-9-11-20(29)12-10-19/h5-12,15H,1,13-14,16H2,2-4H3,(H,30,34)
• InChIKey: HGZPXYOQVYZNMU-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.14
LogP ≤ 5	6.56
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-(4-chlorophenyl)-2-[[2-[[5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate?

The IUPAC name of methyl 4-(4-chlorophenyl)-2-[[2-[[5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 21166452) is methyl 4-(4-chlorophenyl)-2-[[2-[[5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate.

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

The canonical SMILES for methyl 4-(4-chlorophenyl)-2-[[2-[[5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1scc(-c2ccc(Cl)cc2)c1C(=O)OC.

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

The InChIKey is HGZPXYOQVYZNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O4S2/c1-5-13-33-23(14-37-22-8-6-7-17(2)18(22)3)31-32-28(33)39-16-24(34)30-26-25(27(35)36-4)21(15-38-26)19-9-11-20(29)12-10-19/h5-12,15H,1,13-14,16H2,2-4H3,(H,30,34).

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

methyl 4-(4-chlorophenyl)-2-[[2-[[5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 583.14 g/mol, XLogP of 6.56, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(4-chlorophenyl)-2-[[2-[[5-[(2,3-dimethylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 21166452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).