methyl 2-[[2-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate

C29H31ClN4O5S2 — CID 19641542

About methyl 2-[[2-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate

methyl 2-[[2-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate (PubChem CID 19641542) has the molecular formula C29H31ClN4O5S2 and a molecular weight of 615.18 g/mol. Its IUPAC name is methyl 2-[[2-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
• PubChem CID: 19641542
• Molecular Formula: C29H31ClN4O5S2
• Molecular Weight: 615.18 g/mol
• Exact Mass: 614.14
• IUPAC Name: methyl 2-[[2-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
• SMILES: CCn1c(SCC(=O)Nc2scc(-c3ccc(OC)cc3)c2C(=O)OC)nnc1C(C)Oc1cc(C)c(Cl)c(C)c1
• InChI: InChI=1S/C29H31ClN4O5S2/c1-7-34-26(18(4)39-21-12-16(2)25(30)17(3)13-21)32-33-29(34)41-15-23(35)31-27-24(28(36)38-6)22(14-40-27)19-8-10-20(37-5)11-9-19/h8-14,18H,7,15H2,1-6H3,(H,31,35)
• InChIKey: UAZHLAMLFFBTMK-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 104.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.18
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate (CID 19641542) is methyl 2-[[2-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate.

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

The canonical SMILES for methyl 2-[[2-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate is CCn1c(SCC(=O)Nc2scc(-c3ccc(OC)cc3)c2C(=O)OC)nnc1C(C)Oc1cc(C)c(Cl)c(C)c1.

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

The InChIKey is UAZHLAMLFFBTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O5S2/c1-7-34-26(18(4)39-21-12-16(2)25(30)17(3)13-21)32-33-29(34)41-15-23(35)31-27-24(28(36)38-6)22(14-40-27)19-8-10-20(37-5)11-9-19/h8-14,18H,7,15H2,1-6H3,(H,31,35).

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

methyl 2-[[2-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate has a molecular weight of 615.18 g/mol, XLogP of 6.96, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[5-[1-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 19641542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).