1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C23H24N4O3S — CID 2998325

IUPAC1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(-n2c(C)cc(C(=O)CSc3nnc(-c4ccoc4C)n3C)c2C)cc1
InChIInChI=1S/C23H24N4O3S/c1-14-12-20(15(2)27(14)17-6-8-18(29-5)9-7-17)21(28)13-31-23-25-24-22(26(23)4)19-10-11-30-16(19)3/h6-12H,13H2,1-5H3
InChIKeySDFCUWYLNZJSBK-UHFFFAOYSA-N
MW436.54 g/mol
LogP4.77
Rot. Bonds7

About 1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 2998325) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is 1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID2998325
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCOc1ccc(-n2c(C)cc(C(=O)CSc3nnc(-c4ccoc4C)n3C)c2C)cc1
InChIInChI=1S/C23H24N4O3S/c1-14-12-20(15(2)27(14)17-6-8-18(29-5)9-7-17)21(28)13-31-23-25-24-22(26(23)4)19-10-11-30-16(19)3/h6-12H,13H2,1-5H3
InChIKeySDFCUWYLNZJSBK-UHFFFAOYSA-N
XLogP4.77
TPSA75.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 2998325) is 1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is COc1ccc(-n2c(C)cc(C(=O)CSc3nnc(-c4ccoc4C)n3C)c2C)cc1.
What is the InChIKey of 1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is SDFCUWYLNZJSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-14-12-20(15(2)27(14)17-6-8-18(29-5)9-7-17)21(28)13-31-23-25-24-22(26(23)4)19-10-11-30-16(19)3/h6-12H,13H2,1-5H3.
What are the key properties of 1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 436.54 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 2998325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).