1-[4-methyl-2-(4-methylsulfanylphenyl)-5-pyridin-4-yl-1H-pyrrol-3-yl]ethanone

C19H18N2OS — CID 54035327

IUPAC1-[4-methyl-2-(4-methylsulfanylphenyl)-5-pyridin-4-yl-1H-pyrrol-3-yl]ethanone
SMILESCSc1ccc(-c2[nH]c(-c3ccncc3)c(C)c2C(C)=O)cc1
InChIInChI=1S/C19H18N2OS/c1-12-17(13(2)22)19(14-4-6-16(23-3)7-5-14)21-18(12)15-8-10-20-11-9-15/h4-11,21H,1-3H3
InChIKeyLINHWFUEUYKZSD-UHFFFAOYSA-N
MW322.43 g/mol
LogP4.98
Rot. Bonds4

About 1-[4-methyl-2-(4-methylsulfanylphenyl)-5-pyridin-4-yl-1H-pyrrol-3-yl]ethanone

1-[4-methyl-2-(4-methylsulfanylphenyl)-5-pyridin-4-yl-1H-pyrrol-3-yl]ethanone (PubChem CID 54035327) has the molecular formula C19H18N2OS and a molecular weight of 322.43 g/mol. Its IUPAC name is 1-[4-methyl-2-(4-methylsulfanylphenyl)-5-pyridin-4-yl-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-methyl-2-(4-methylsulfanylphenyl)-5-pyridin-4-yl-1H-pyrrol-3-yl]ethanone
PubChem CID54035327
Molecular FormulaC19H18N2OS
Molecular Weight322.43 g/mol
Exact Mass322.11
IUPAC Name1-[4-methyl-2-(4-methylsulfanylphenyl)-5-pyridin-4-yl-1H-pyrrol-3-yl]ethanone
SMILESCSc1ccc(-c2[nH]c(-c3ccncc3)c(C)c2C(C)=O)cc1
InChIInChI=1S/C19H18N2OS/c1-12-17(13(2)22)19(14-4-6-16(23-3)7-5-14)21-18(12)15-8-10-20-11-9-15/h4-11,21H,1-3H3
InChIKeyLINHWFUEUYKZSD-UHFFFAOYSA-N
XLogP4.98
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-2-(4-methylsulfanylphenyl)-5-pyridin-4-yl-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[4-methyl-2-(4-methylsulfanylphenyl)-5-pyridin-4-yl-1H-pyrrol-3-yl]ethanone (CID 54035327) is 1-[4-methyl-2-(4-methylsulfanylphenyl)-5-pyridin-4-yl-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[4-methyl-2-(4-methylsulfanylphenyl)-5-pyridin-4-yl-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[4-methyl-2-(4-methylsulfanylphenyl)-5-pyridin-4-yl-1H-pyrrol-3-yl]ethanone is CSc1ccc(-c2[nH]c(-c3ccncc3)c(C)c2C(C)=O)cc1.
What is the InChIKey of 1-[4-methyl-2-(4-methylsulfanylphenyl)-5-pyridin-4-yl-1H-pyrrol-3-yl]ethanone?
The InChIKey is LINHWFUEUYKZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2OS/c1-12-17(13(2)22)19(14-4-6-16(23-3)7-5-14)21-18(12)15-8-10-20-11-9-15/h4-11,21H,1-3H3.
What are the key properties of 1-[4-methyl-2-(4-methylsulfanylphenyl)-5-pyridin-4-yl-1H-pyrrol-3-yl]ethanone?
1-[4-methyl-2-(4-methylsulfanylphenyl)-5-pyridin-4-yl-1H-pyrrol-3-yl]ethanone has a molecular weight of 322.43 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-2-(4-methylsulfanylphenyl)-5-pyridin-4-yl-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 54035327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).