1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone

C26H24N4OS — CID 985342

IUPAC1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
SMILESCc1cc2nnc(SCC(=O)c3cc(C)n(Cc4ccccc4)c3C)n2c2ccccc12
InChIInChI=1S/C26H24N4OS/c1-17-13-25-27-28-26(30(25)23-12-8-7-11-21(17)23)32-16-24(31)22-14-18(2)29(19(22)3)15-20-9-5-4-6-10-20/h4-14H,15-16H2,1-3H3
InChIKeyJHIZFLRWCDXJPS-UHFFFAOYSA-N
MW440.57 g/mol
LogP5.63
Rot. Bonds6

About 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone

1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone (PubChem CID 985342) has the molecular formula C26H24N4OS and a molecular weight of 440.57 g/mol. Its IUPAC name is 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
PubChem CID985342
Molecular FormulaC26H24N4OS
Molecular Weight440.57 g/mol
Exact Mass440.17
IUPAC Name1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
SMILESCc1cc2nnc(SCC(=O)c3cc(C)n(Cc4ccccc4)c3C)n2c2ccccc12
InChIInChI=1S/C26H24N4OS/c1-17-13-25-27-28-26(30(25)23-12-8-7-11-21(17)23)32-16-24(31)22-14-18(2)29(19(22)3)15-20-9-5-4-6-10-20/h4-14H,15-16H2,1-3H3
InChIKeyJHIZFLRWCDXJPS-UHFFFAOYSA-N
XLogP5.63
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.57
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?
The IUPAC name of 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone (CID 985342) is 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone is Cc1cc2nnc(SCC(=O)c3cc(C)n(Cc4ccccc4)c3C)n2c2ccccc12.
What is the InChIKey of 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?
The InChIKey is JHIZFLRWCDXJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4OS/c1-17-13-25-27-28-26(30(25)23-12-8-7-11-21(17)23)32-16-24(31)22-14-18(2)29(19(22)3)15-20-9-5-4-6-10-20/h4-14H,15-16H2,1-3H3.
What are the key properties of 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone?
1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone has a molecular weight of 440.57 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone is sourced from PubChem (CID 985342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).