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

C24H27ClN4O4S2 — CID 19641286

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

methyl 2-[[2-[[5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate (PubChem CID 19641286) has the molecular formula C24H27ClN4O4S2 and a molecular weight of 535.09 g/mol. Its IUPAC name is methyl 2-[[2-[[5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate
• PubChem CID: 19641286
• Molecular Formula: C24H27ClN4O4S2
• Molecular Weight: 535.09 g/mol
• Exact Mass: 534.12
• IUPAC Name: methyl 2-[[2-[[5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate
• SMILES: C=CCn1c(SCC(=O)Nc2sc(CC)cc2C(=O)OC)nnc1C(C)Oc1ccc(Cl)c(C)c1
• InChI: InChI=1S/C24H27ClN4O4S2/c1-6-10-29-21(15(4)33-16-8-9-19(25)14(3)11-16)27-28-24(29)34-13-20(30)26-22-18(23(31)32-5)12-17(7-2)35-22/h6,8-9,11-12,15H,1,7,10,13H2,2-5H3,(H,26,30)
• InChIKey: HOCNQHXDRUCIHC-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.09
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-[[5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate (CID 19641286) is methyl 2-[[2-[[5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate.

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

The canonical SMILES for methyl 2-[[2-[[5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate is C=CCn1c(SCC(=O)Nc2sc(CC)cc2C(=O)OC)nnc1C(C)Oc1ccc(Cl)c(C)c1.

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

The InChIKey is HOCNQHXDRUCIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O4S2/c1-6-10-29-21(15(4)33-16-8-9-19(25)14(3)11-16)27-28-24(29)34-13-20(30)26-22-18(23(31)32-5)12-17(7-2)35-22/h6,8-9,11-12,15H,1,7,10,13H2,2-5H3,(H,26,30).

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

methyl 2-[[2-[[5-[1-(4-chloro-3-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate has a molecular weight of 535.09 g/mol, XLogP of 5.71, 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-[1-(4-chloro-3-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-ethylthiophene-3-carboxylate is sourced from PubChem (CID 19641286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).