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

C29H31ClN4O4S2 — CID 19632725

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

methyl 2-[[2-[[5-[(4-tert-butylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate (PubChem CID 19632725) has the molecular formula C29H31ClN4O4S2 and a molecular weight of 599.18 g/mol. Its IUPAC name is methyl 2-[[2-[[5-[(4-tert-butylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[5-[(4-tert-butylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
• PubChem CID: 19632725
• Molecular Formula: C29H31ClN4O4S2
• Molecular Weight: 599.18 g/mol
• Exact Mass: 598.15
• IUPAC Name: methyl 2-[[2-[[5-[(4-tert-butylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
• SMILES: CCn1c(COc2ccc(C(C)(C)C)cc2)nnc1SCC(=O)Nc1scc(-c2ccc(Cl)cc2)c1C(=O)OC
• InChI: InChI=1S/C29H31ClN4O4S2/c1-6-34-23(15-38-21-13-9-19(10-14-21)29(2,3)4)32-33-28(34)40-17-24(35)31-26-25(27(36)37-5)22(16-39-26)18-7-11-20(30)12-8-18/h7-14,16H,6,15,17H2,1-5H3,(H,31,35)
• InChIKey: HGFSXNHLQJFEGB-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.18
LogP ≤ 5	7.07
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-[(4-tert-butylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-[[5-[(4-tert-butylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate (CID 19632725) is methyl 2-[[2-[[5-[(4-tert-butylphenoxy)methyl]-4-ethyl-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-tert-butylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate?

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

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

The InChIKey is HGFSXNHLQJFEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O4S2/c1-6-34-23(15-38-21-13-9-19(10-14-21)29(2,3)4)32-33-28(34)40-17-24(35)31-26-25(27(36)37-5)22(16-39-26)18-7-11-20(30)12-8-18/h7-14,16H,6,15,17H2,1-5H3,(H,31,35).

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

methyl 2-[[2-[[5-[(4-tert-butylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate has a molecular weight of 599.18 g/mol, XLogP of 7.07, 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-[(4-tert-butylphenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-(4-chlorophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 19632725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).