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

C27H23Cl3N4O4S2 — CID 19638432

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

methyl 4-(4-chlorophenyl)-2-[[2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 19638432) has the molecular formula C27H23Cl3N4O4S2 and a molecular weight of 638.00 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-2-[[2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-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-[1-(2,5-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• PubChem CID: 19638432
• Molecular Formula: C27H23Cl3N4O4S2
• Molecular Weight: 638.00 g/mol
• Exact Mass: 636.02
• IUPAC Name: methyl 4-(4-chlorophenyl)-2-[[2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
• SMILES: C=CCn1c(SCC(=O)Nc2scc(-c3ccc(Cl)cc3)c2C(=O)OC)nnc1C(C)Oc1cc(Cl)ccc1Cl
• InChI: InChI=1S/C27H23Cl3N4O4S2/c1-4-11-34-24(15(2)38-21-12-18(29)9-10-20(21)30)32-33-27(34)40-14-22(35)31-25-23(26(36)37-3)19(13-39-25)16-5-7-17(28)8-6-16/h4-10,12-13,15H,1,11,14H2,2-3H3,(H,31,35)
• InChIKey: BOEZKECGDCHSOA-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.00
LogP ≤ 5	7.81
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-[1-(2,5-dichlorophenoxy)ethyl]-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-[1-(2,5-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 19638432) is methyl 4-(4-chlorophenyl)-2-[[2-[[5-[1-(2,5-dichlorophenoxy)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-(4-chlorophenyl)-2-[[2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-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-[1-(2,5-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is C=CCn1c(SCC(=O)Nc2scc(-c3ccc(Cl)cc3)c2C(=O)OC)nnc1C(C)Oc1cc(Cl)ccc1Cl.

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

The InChIKey is BOEZKECGDCHSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl3N4O4S2/c1-4-11-34-24(15(2)38-21-12-18(29)9-10-20(21)30)32-33-27(34)40-14-22(35)31-25-23(26(36)37-3)19(13-39-25)16-5-7-17(28)8-6-16/h4-10,12-13,15H,1,11,14H2,2-3H3,(H,31,35).

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

methyl 4-(4-chlorophenyl)-2-[[2-[[5-[1-(2,5-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 638.00 g/mol, XLogP of 7.81, 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-[1-(2,5-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19638432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).