2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone

C25H31N5O3S — CID 16585934

About 2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone

2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 16585934) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 g/mol. Its IUPAC name is 2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
• PubChem CID: 16585934
• Molecular Formula: C25H31N5O3S
• Molecular Weight: 481.62 g/mol
• Exact Mass: 481.21
• IUPAC Name: 2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
• SMILES: CCOc1ccc(-n2c(C)cc(C(=O)CSc3nnc(N4CCOCC4)n3C3CC3)c2C)cc1
• InChI: InChI=1S/C25H31N5O3S/c1-4-33-21-9-7-19(8-10-21)29-17(2)15-22(18(29)3)23(31)16-34-25-27-26-24(30(25)20-5-6-20)28-11-13-32-14-12-28/h7-10,15,20H,4-6,11-14,16H2,1-3H3
• InChIKey: ZQLJYTSQFCUXKY-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 74.41 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.62
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?

The IUPAC name of 2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 16585934) is 2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone.

What is the SMILES notation for 2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?

The canonical SMILES for 2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone is CCOc1ccc(-n2c(C)cc(C(=O)CSc3nnc(N4CCOCC4)n3C3CC3)c2C)cc1.

What is the InChIKey of 2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?

The InChIKey is ZQLJYTSQFCUXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3S/c1-4-33-21-9-7-19(8-10-21)29-17(2)15-22(18(29)3)23(31)16-34-25-27-26-24(30(25)20-5-6-20)28-11-13-32-14-12-28/h7-10,15,20H,4-6,11-14,16H2,1-3H3.

What are the key properties of 2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?

2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 481.62 g/mol, XLogP of 4.23, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 16585934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).