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

C28H29ClN4O4S2 — CID 19635229

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

methyl 2-[[2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate (PubChem CID 19635229) has the molecular formula C28H29ClN4O4S2 and a molecular weight of 585.15 g/mol. Its IUPAC name is methyl 2-[[2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
• PubChem CID: 19635229
• Molecular Formula: C28H29ClN4O4S2
• Molecular Weight: 585.15 g/mol
• Exact Mass: 584.13
• IUPAC Name: methyl 2-[[2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
• SMILES: CCn1c(SCC(=O)Nc2sc(C)c(-c3ccccc3)c2C(=O)OC)nnc1C(C)Oc1cc(C)ccc1Cl
• InChI: InChI=1S/C28H29ClN4O4S2/c1-6-33-25(17(3)37-21-14-16(2)12-13-20(21)29)31-32-28(33)38-15-22(34)30-26-24(27(35)36-5)23(18(4)39-26)19-10-8-7-9-11-19/h7-14,17H,6,15H2,1-5H3,(H,30,34)
• InChIKey: NXUWCCUWPLHUES-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.15
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate (CID 19635229) is methyl 2-[[2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate.

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

The canonical SMILES for methyl 2-[[2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate is CCn1c(SCC(=O)Nc2sc(C)c(-c3ccccc3)c2C(=O)OC)nnc1C(C)Oc1cc(C)ccc1Cl.

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

The InChIKey is NXUWCCUWPLHUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O4S2/c1-6-33-25(17(3)37-21-14-16(2)12-13-20(21)29)31-32-28(33)38-15-22(34)30-26-24(27(35)36-5)23(18(4)39-26)19-10-8-7-9-11-19/h7-14,17H,6,15H2,1-5H3,(H,30,34).

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

methyl 2-[[2-[[5-[1-(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate has a molecular weight of 585.15 g/mol, XLogP of 6.95, 10 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-(2-chloro-5-methylphenoxy)ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 19635229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).