ethyl (2S)-2-[[(6R)-3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate

C13H18N2O3S2 — CID 6940974

IUPACethyl (2S)-2-[[(6R)-3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate
SMILESCCOC(=O)[C@H](C)Sc1nc2c(c(=O)n1C)S[C@H](C)C2
InChIInChI=1S/C13H18N2O3S2/c1-5-18-12(17)8(3)20-13-14-9-6-7(2)19-10(9)11(16)15(13)4/h7-8H,5-6H2,1-4H3/t7-,8+/m1/s1
InChIKeyPSZOLPRNYXACCX-SFYZADRCSA-N
MW314.43 g/mol
LogP1.86
Rot. Bonds4

About ethyl (2S)-2-[[(6R)-3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate

ethyl (2S)-2-[[(6R)-3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate (PubChem CID 6940974) has the molecular formula C13H18N2O3S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is ethyl (2S)-2-[[(6R)-3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(6R)-3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate
PubChem CID6940974
Molecular FormulaC13H18N2O3S2
Molecular Weight314.43 g/mol
Exact Mass314.08
IUPAC Nameethyl (2S)-2-[[(6R)-3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate
SMILESCCOC(=O)[C@H](C)Sc1nc2c(c(=O)n1C)S[C@H](C)C2
InChIInChI=1S/C13H18N2O3S2/c1-5-18-12(17)8(3)20-13-14-9-6-7(2)19-10(9)11(16)15(13)4/h7-8H,5-6H2,1-4H3/t7-,8+/m1/s1
InChIKeyPSZOLPRNYXACCX-SFYZADRCSA-N
XLogP1.86
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (2R)-2-[[(6R)-3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate
CID 6940973
(6R)-2-[(2S)-butan-2-yl]sulfanyl-3,6-dimethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7100984
3,6-dimethyl-2-propan-2-ylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 4123759
2-[[(6R)-3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 6952234
methyl (2R)-2-[[(6S)-3-(3,5-dimethylphenyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate
CID 7158637
3,6-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 4530998
methyl (2R)-2-[[(6S)-6-methyl-3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate
CID 7158596
ethyl 2-[(3-cyclohexyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]butanoate
CID 4063465
methyl (2S)-2-[[(6S)-6-methyl-4-oxo-3-(2-phenylethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate
CID 7158480
ethyl (2S)-2-[[(6R)-6-methyl-3-(4-methylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]butanoate
CID 7158585
ethyl (2S)-2-[[(6S)-6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]butanoate
CID 7158540
ethyl (2R)-2-[[(6R)-6-methyl-4-oxo-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]butanoate
CID 7158539

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(6R)-3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate?
The IUPAC name of ethyl (2S)-2-[[(6R)-3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate (CID 6940974) is ethyl (2S)-2-[[(6R)-3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[(6R)-3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate?
The canonical SMILES for ethyl (2S)-2-[[(6R)-3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate is CCOC(=O)[C@H](C)Sc1nc2c(c(=O)n1C)S[C@H](C)C2.
What is the InChIKey of ethyl (2S)-2-[[(6R)-3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate?
The InChIKey is PSZOLPRNYXACCX-SFYZADRCSA-N. The full InChI is InChI=1S/C13H18N2O3S2/c1-5-18-12(17)8(3)20-13-14-9-6-7(2)19-10(9)11(16)15(13)4/h7-8H,5-6H2,1-4H3/t7-,8+/m1/s1.
What are the key properties of ethyl (2S)-2-[[(6R)-3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate?
ethyl (2S)-2-[[(6R)-3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate has a molecular weight of 314.43 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(6R)-3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 6940974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).