(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-hydroxyethylsulfanyl)propan-1-one

C13H19NO3S — CID 8647633

IUPAC(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-hydroxyethylsulfanyl)propan-1-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@H](C)SCCO)c1C
InChIInChI=1S/C13H19NO3S/c1-7-11(9(3)16)8(2)14-12(7)13(17)10(4)18-6-5-15/h10,14-15H,5-6H2,1-4H3/t10-/m0/s1
InChIKeyQPEHSVLOSRGACZ-JTQLQIEISA-N
MW269.37 g/mol
LogP2.13
Rot. Bonds6

About (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-hydroxyethylsulfanyl)propan-1-one

(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-hydroxyethylsulfanyl)propan-1-one (PubChem CID 8647633) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-hydroxyethylsulfanyl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-hydroxyethylsulfanyl)propan-1-one
PubChem CID8647633
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-hydroxyethylsulfanyl)propan-1-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@H](C)SCCO)c1C
InChIInChI=1S/C13H19NO3S/c1-7-11(9(3)16)8(2)14-12(7)13(17)10(4)18-6-5-15/h10,14-15H,5-6H2,1-4H3/t10-/m0/s1
InChIKeyQPEHSVLOSRGACZ-JTQLQIEISA-N
XLogP2.13
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-hydroxyethylsulfanyl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropan-1-one
CID 111463917
(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 (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-hydroxyethylsulfanyl)propan-1-one?
The IUPAC name of (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-hydroxyethylsulfanyl)propan-1-one (CID 8647633) is (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-hydroxyethylsulfanyl)propan-1-one.
What is the SMILES notation for (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-hydroxyethylsulfanyl)propan-1-one?
The canonical SMILES for (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-hydroxyethylsulfanyl)propan-1-one is CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)SCCO)c1C.
What is the InChIKey of (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-hydroxyethylsulfanyl)propan-1-one?
The InChIKey is QPEHSVLOSRGACZ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19NO3S/c1-7-11(9(3)16)8(2)14-12(7)13(17)10(4)18-6-5-15/h10,14-15H,5-6H2,1-4H3/t10-/m0/s1.
What are the key properties of (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-hydroxyethylsulfanyl)propan-1-one?
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-hydroxyethylsulfanyl)propan-1-one has a molecular weight of 269.37 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(2-hydroxyethylsulfanyl)propan-1-one is sourced from PubChem (CID 8647633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).