1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropan-1-one

C15H23NO3S — CID 111463917

IUPAC1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropan-1-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)C(C)SCC(C)CO)c1C
InChIInChI=1S/C15H23NO3S/c1-8(6-17)7-20-12(5)15(19)14-9(2)13(11(4)18)10(3)16-14/h8,12,16-17H,6-7H2,1-5H3
InChIKeyLAMISDPWMUONLF-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.77
Rot. Bonds7

About 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropan-1-one

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropan-1-one (PubChem CID 111463917) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropan-1-one
PubChem CID111463917
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropan-1-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)C(C)SCC(C)CO)c1C
InChIInChI=1S/C15H23NO3S/c1-8(6-17)7-20-12(5)15(19)14-9(2)13(11(4)18)10(3)16-14/h8,12,16-17H,6-7H2,1-5H3
InChIKeyLAMISDPWMUONLF-UHFFFAOYSA-N
XLogP2.77
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2-methylphenyl)methylsulfanyl]propan-1-one
CID 8886211
(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
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 40702256
methyl 5-[2-(2-methoxy-2-oxoethyl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 18079363
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 17400725
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 8648404
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-ethylimidazol-2-yl)sulfanylpropan-1-one
CID 46695728
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 40705654
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-amino-6-methylpyrimidin-2-yl)sulfanylpropan-1-one
CID 38968465
4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4239577

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropan-1-one?
The IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropan-1-one (CID 111463917) is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropan-1-one.
What is the SMILES notation for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropan-1-one?
The canonical SMILES for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropan-1-one is CC(=O)c1c(C)[nH]c(C(=O)C(C)SCC(C)CO)c1C.
What is the InChIKey of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropan-1-one?
The InChIKey is LAMISDPWMUONLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-8(6-17)7-20-12(5)15(19)14-9(2)13(11(4)18)10(3)16-14/h8,12,16-17H,6-7H2,1-5H3.
What are the key properties of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropan-1-one?
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropan-1-one has a molecular weight of 297.42 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropan-1-one is sourced from PubChem (CID 111463917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).