(2S)-2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate

C9H11N2O3S- — CID 135557445

IUPAC(2S)-2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
SMILESCCc1cc(=O)[nH]c(S[C@@H](C)C(=O)[O-])n1
InChIInChI=1S/C9H12N2O3S/c1-3-6-4-7(12)11-9(10-6)15-5(2)8(13)14/h4-5H,3H2,1-2H3,(H,13,14)(H,10,11,12)/p-1/t5-/m0/s1
InChIKeyWGDBENLRBNPLNJ-YFKPBYRVSA-M
MW227.26 g/mol
LogP-0.44
Rot. Bonds4

About (2S)-2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate

(2S)-2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate (PubChem CID 135557445) has the molecular formula C9H11N2O3S- and a molecular weight of 227.26 g/mol. Its IUPAC name is (2S)-2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate.

Molecular Properties

Compound Name(2S)-2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
PubChem CID135557445
Molecular FormulaC9H11N2O3S-
Molecular Weight227.26 g/mol
Exact Mass227.05
IUPAC Name(2S)-2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
SMILESCCc1cc(=O)[nH]c(S[C@@H](C)C(=O)[O-])n1
InChIInChI=1S/C9H12N2O3S/c1-3-6-4-7(12)11-9(10-6)15-5(2)8(13)14/h4-5H,3H2,1-2H3,(H,13,14)(H,10,11,12)/p-1/t5-/m0/s1
InChIKeyWGDBENLRBNPLNJ-YFKPBYRVSA-M
XLogP-0.44
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate with MolForge

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Related Compounds

methyl (2S)-2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
CID 135939260
N-(4-acetylphenyl)-2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 136684566
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide
CID 136684585
ethyl 2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate
CID 136686636
(2S)-N-cyclopropyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135720241
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 136684499
N-(3,4-dimethoxyphenyl)-2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 136684506
(2S)-N-carbamoyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135720220
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 136684584
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide
CID 136684531
N-cyclohexyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135488271
2-[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 136749109

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate?
The IUPAC name of (2S)-2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate (CID 135557445) is (2S)-2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate.
What is the SMILES notation for (2S)-2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate?
The canonical SMILES for (2S)-2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate is CCc1cc(=O)[nH]c(S[C@@H](C)C(=O)[O-])n1.
What is the InChIKey of (2S)-2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate?
The InChIKey is WGDBENLRBNPLNJ-YFKPBYRVSA-M. The full InChI is InChI=1S/C9H12N2O3S/c1-3-6-4-7(12)11-9(10-6)15-5(2)8(13)14/h4-5H,3H2,1-2H3,(H,13,14)(H,10,11,12)/p-1/t5-/m0/s1.
What are the key properties of (2S)-2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate?
(2S)-2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate has a molecular weight of 227.26 g/mol, XLogP of -0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate is sourced from PubChem (CID 135557445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).