(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2-methylphenyl)methylsulfanyl]propan-1-one

C19H23NO2S — CID 8886211

IUPAC(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2-methylphenyl)methylsulfanyl]propan-1-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)SCc2ccccc2C)c1C
InChIInChI=1S/C19H23NO2S/c1-11-8-6-7-9-16(11)10-23-15(5)19(22)18-12(2)17(14(4)21)13(3)20-18/h6-9,15,20H,10H2,1-5H3/t15-/m1/s1
InChIKeyAGWQEHGICGKYHK-OAHLLOKOSA-N
MW329.47 g/mol
LogP4.65
Rot. Bonds6

About (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2-methylphenyl)methylsulfanyl]propan-1-one

(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2-methylphenyl)methylsulfanyl]propan-1-one (PubChem CID 8886211) has the molecular formula C19H23NO2S and a molecular weight of 329.47 g/mol. Its IUPAC name is (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2-methylphenyl)methylsulfanyl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2-methylphenyl)methylsulfanyl]propan-1-one
PubChem CID8886211
Molecular FormulaC19H23NO2S
Molecular Weight329.47 g/mol
Exact Mass329.14
IUPAC Name(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2-methylphenyl)methylsulfanyl]propan-1-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)SCc2ccccc2C)c1C
InChIInChI=1S/C19H23NO2S/c1-11-8-6-7-9-16(11)10-23-15(5)19(22)18-12(2)17(14(4)21)13(3)20-18/h6-9,15,20H,10H2,1-5H3/t15-/m1/s1
InChIKeyAGWQEHGICGKYHK-OAHLLOKOSA-N
XLogP4.65
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-hydroxyethylsulfanyl)propan-1-one
CID 8647633
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropan-1-one
CID 111463917
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2-methylphenyl)ethylamino]propan-1-one
CID 18097377
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CID 8881460
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 8651994
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CID 17395003
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2,4-difluorophenyl)sulfanylpropan-1-one
CID 8771251
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2,4-difluorophenyl)sulfanylpropan-1-one
CID 8771250
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone
CID 9256969
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 17445169

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2-methylphenyl)methylsulfanyl]propan-1-one?
The IUPAC name of (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2-methylphenyl)methylsulfanyl]propan-1-one (CID 8886211) is (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2-methylphenyl)methylsulfanyl]propan-1-one.
What is the SMILES notation for (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2-methylphenyl)methylsulfanyl]propan-1-one?
The canonical SMILES for (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2-methylphenyl)methylsulfanyl]propan-1-one is CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)SCc2ccccc2C)c1C.
What is the InChIKey of (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2-methylphenyl)methylsulfanyl]propan-1-one?
The InChIKey is AGWQEHGICGKYHK-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H23NO2S/c1-11-8-6-7-9-16(11)10-23-15(5)19(22)18-12(2)17(14(4)21)13(3)20-18/h6-9,15,20H,10H2,1-5H3/t15-/m1/s1.
What are the key properties of (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2-methylphenyl)methylsulfanyl]propan-1-one?
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2-methylphenyl)methylsulfanyl]propan-1-one has a molecular weight of 329.47 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2-methylphenyl)methylsulfanyl]propan-1-one is sourced from PubChem (CID 8886211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).