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

C27H24Cl2N4O4S2 — CID 17302466

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

methyl 2-[[2-[[5-[(4-chloro-2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate (PubChem CID 17302466) has the molecular formula C27H24Cl2N4O4S2 and a molecular weight of 603.55 g/mol. Its IUPAC name is methyl 2-[[2-[[5-[(4-chloro-2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[5-[(4-chloro-2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
• PubChem CID: 17302466
• Molecular Formula: C27H24Cl2N4O4S2
• Molecular Weight: 603.55 g/mol
• Exact Mass: 602.06
• IUPAC Name: methyl 2-[[2-[[5-[(4-chloro-2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
• SMILES: C=CCn1c(COc2ccc(Cl)cc2C)nnc1SCC(=O)Nc1scc(-c2ccc(Cl)cc2)c1C(=O)OC
• InChI: InChI=1S/C27H24Cl2N4O4S2/c1-4-11-33-22(13-37-21-10-9-19(29)12-16(21)2)31-32-27(33)39-15-23(34)30-25-24(26(35)36-3)20(14-38-25)17-5-7-18(28)8-6-17/h4-10,12,14H,1,11,13,15H2,2-3H3,(H,30,34)
• InChIKey: JCJGIFYPYWFLBU-UHFFFAOYSA-N
• XLogP: 6.90
• 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	603.55
LogP ≤ 5	6.90
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 2-[[2-[[5-[(4-chloro-2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-[[5-[(4-chloro-2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate (CID 17302466) is methyl 2-[[2-[[5-[(4-chloro-2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate.

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

The canonical SMILES for methyl 2-[[2-[[5-[(4-chloro-2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate is C=CCn1c(COc2ccc(Cl)cc2C)nnc1SCC(=O)Nc1scc(-c2ccc(Cl)cc2)c1C(=O)OC.

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

The InChIKey is JCJGIFYPYWFLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N4O4S2/c1-4-11-33-22(13-37-21-10-9-19(29)12-16(21)2)31-32-27(33)39-15-23(34)30-25-24(26(35)36-3)20(14-38-25)17-5-7-18(28)8-6-17/h4-10,12,14H,1,11,13,15H2,2-3H3,(H,30,34).

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

methyl 2-[[2-[[5-[(4-chloro-2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate has a molecular weight of 603.55 g/mol, XLogP of 6.90, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[5-[(4-chloro-2-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 17302466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).