1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C23H22N4O3S — CID 2104363

IUPAC1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)c1C
InChIInChI=1S/C23H22N4O3S/c1-14-20(16(3)28)15(2)24-21(14)18(29)13-31-23-26-25-22(19-10-7-11-30-19)27(23)12-17-8-5-4-6-9-17/h4-11,24H,12-13H2,1-3H3
InChIKeyAYBNPXPWXDZLKJ-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.71
Rot. Bonds8

About 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 2104363) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID2104363
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)c1C
InChIInChI=1S/C23H22N4O3S/c1-14-20(16(3)28)15(2)24-21(14)18(29)13-31-23-26-25-22(19-10-7-11-30-19)27(23)12-17-8-5-4-6-9-17/h4-11,24H,12-13H2,1-3H3
InChIKeyAYBNPXPWXDZLKJ-UHFFFAOYSA-N
XLogP4.71
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 2104363) is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)c1C.
What is the InChIKey of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is AYBNPXPWXDZLKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-14-20(16(3)28)15(2)24-21(14)18(29)13-31-23-26-25-22(19-10-7-11-30-19)27(23)12-17-8-5-4-6-9-17/h4-11,24H,12-13H2,1-3H3.
What are the key properties of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 434.52 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 2104363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).