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

C12H18N2O3S2 — CID 136686636

IUPACethyl 2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1nc(CSCC)cc(=O)[nH]1
InChIInChI=1S/C12H18N2O3S2/c1-4-17-11(16)8(3)19-12-13-9(7-18-5-2)6-10(15)14-12/h6,8H,4-5,7H2,1-3H3,(H,13,14,15)
InChIKeyKXLCEYUFJRYDOA-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.07
Rot. Bonds7

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

ethyl 2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate (PubChem CID 136686636) has the molecular formula C12H18N2O3S2 and a molecular weight of 302.42 g/mol. Its IUPAC name is ethyl 2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate
PubChem CID136686636
Molecular FormulaC12H18N2O3S2
Molecular Weight302.42 g/mol
Exact Mass302.08
IUPAC Nameethyl 2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1nc(CSCC)cc(=O)[nH]1
InChIInChI=1S/C12H18N2O3S2/c1-4-17-11(16)8(3)19-12-13-9(7-18-5-2)6-10(15)14-12/h6,8H,4-5,7H2,1-3H3,(H,13,14,15)
InChIKeyKXLCEYUFJRYDOA-UHFFFAOYSA-N
XLogP2.07
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
CID 135939260
2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methoxyphenyl)propanamide
CID 136686612
N-(2,5-dichlorophenyl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136686605
4-(ethylsulfanylmethyl)-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one
CID 136686635
2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 136686601
(2S)-2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
CID 135557445
N-(4-ethylphenyl)-2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136686891
benzyl 2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanoate
CID 136687112
ethyl 2-(2-ethylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetate
CID 136736996
2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methylphenyl)butanamide
CID 136686712
(2S)-N-carbamoyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135720220
N-(3-methoxyphenyl)-2-[[6-oxo-4-(propylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136686927

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate?
The IUPAC name of ethyl 2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate (CID 136686636) is ethyl 2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate.
What is the SMILES notation for ethyl 2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate?
The canonical SMILES for ethyl 2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate is CCOC(=O)C(C)Sc1nc(CSCC)cc(=O)[nH]1.
What is the InChIKey of ethyl 2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate?
The InChIKey is KXLCEYUFJRYDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S2/c1-4-17-11(16)8(3)19-12-13-9(7-18-5-2)6-10(15)14-12/h6,8H,4-5,7H2,1-3H3,(H,13,14,15).
What are the key properties of ethyl 2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate?
ethyl 2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate has a molecular weight of 302.42 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 136686636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).