ethyl 5-[2-[[5-(4-tert-butylphenyl)-4-[(2S)-2-methylheptyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C31H44N4O3S — CID 98420198

About ethyl 5-[2-[[5-(4-tert-butylphenyl)-4-[(2S)-2-methylheptyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[2-[[5-(4-tert-butylphenyl)-4-[(2S)-2-methylheptyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 98420198) has the molecular formula C31H44N4O3S and a molecular weight of 552.79 g/mol. Its IUPAC name is ethyl 5-[2-[[5-(4-tert-butylphenyl)-4-[(2S)-2-methylheptyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[2-[[5-(4-tert-butylphenyl)-4-[(2S)-2-methylheptyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• PubChem CID: 98420198
• Molecular Formula: C31H44N4O3S
• Molecular Weight: 552.79 g/mol
• Exact Mass: 552.31
• IUPAC Name: ethyl 5-[2-[[5-(4-tert-butylphenyl)-4-[(2S)-2-methylheptyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• SMILES: CCCCC[C@H](C)Cn1c(SCC(=O)c2[nH]c(C)c(C(=O)OCC)c2C)nnc1-c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C31H44N4O3S/c1-9-11-12-13-20(3)18-35-28(23-14-16-24(17-15-23)31(6,7)8)33-34-30(35)39-19-25(36)27-21(4)26(22(5)32-27)29(37)38-10-2/h14-17,20,32H,9-13,18-19H2,1-8H3/t20-/m0/s1
• InChIKey: KHSNTXBSVXXVPA-FQEVSTJZSA-N
• XLogP: 7.56
• TPSA: 89.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.79
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[[5-(4-tert-butylphenyl)-4-[(2S)-2-methylheptyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The IUPAC name of ethyl 5-[2-[[5-(4-tert-butylphenyl)-4-[(2S)-2-methylheptyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 98420198) is ethyl 5-[2-[[5-(4-tert-butylphenyl)-4-[(2S)-2-methylheptyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

What is the SMILES notation for ethyl 5-[2-[[5-(4-tert-butylphenyl)-4-[(2S)-2-methylheptyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The canonical SMILES for ethyl 5-[2-[[5-(4-tert-butylphenyl)-4-[(2S)-2-methylheptyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCCCC[C@H](C)Cn1c(SCC(=O)c2[nH]c(C)c(C(=O)OCC)c2C)nnc1-c1ccc(C(C)(C)C)cc1.

What is the InChIKey of ethyl 5-[2-[[5-(4-tert-butylphenyl)-4-[(2S)-2-methylheptyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The InChIKey is KHSNTXBSVXXVPA-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H44N4O3S/c1-9-11-12-13-20(3)18-35-28(23-14-16-24(17-15-23)31(6,7)8)33-34-30(35)39-19-25(36)27-21(4)26(22(5)32-27)29(37)38-10-2/h14-17,20,32H,9-13,18-19H2,1-8H3/t20-/m0/s1.

What are the key properties of ethyl 5-[2-[[5-(4-tert-butylphenyl)-4-[(2S)-2-methylheptyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

ethyl 5-[2-[[5-(4-tert-butylphenyl)-4-[(2S)-2-methylheptyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 552.79 g/mol, XLogP of 7.56, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[2-[[5-(4-tert-butylphenyl)-4-[(2S)-2-methylheptyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 98420198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).