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

C11H14N2O3S2 — CID 7475408

IUPACmethyl (2S)-2-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]propanoate
SMILESCOC(=O)[C@H](C)Sc1nc2c(c(=O)n1C)SCC2
InChIInChI=1S/C11H14N2O3S2/c1-6(10(15)16-3)18-11-12-7-4-5-17-8(7)9(14)13(11)2/h6H,4-5H2,1-3H3/t6-/m0/s1
InChIKeyJKDXOSPKKPQBQH-LURJTMIESA-N
MW286.38 g/mol
LogP1.08
Rot. Bonds3

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

methyl (2S)-2-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]propanoate (PubChem CID 7475408) has the molecular formula C11H14N2O3S2 and a molecular weight of 286.38 g/mol. Its IUPAC name is methyl (2S)-2-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]propanoate
PubChem CID7475408
Molecular FormulaC11H14N2O3S2
Molecular Weight286.38 g/mol
Exact Mass286.04
IUPAC Namemethyl (2S)-2-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]propanoate
SMILESCOC(=O)[C@H](C)Sc1nc2c(c(=O)n1C)SCC2
InChIInChI=1S/C11H14N2O3S2/c1-6(10(15)16-3)18-11-12-7-4-5-17-8(7)9(14)13(11)2/h6H,4-5H2,1-3H3/t6-/m0/s1
InChIKeyJKDXOSPKKPQBQH-LURJTMIESA-N
XLogP1.08
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-2-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]propanoate with MolForge

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Related Compounds

methyl 2-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetate
CID 7197590
ethyl (2S)-2-[[3-(3,5-dimethylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate
CID 7503129
3-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 22430777
N-(4-methoxyphenyl)-2-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 22430801
ethyl (2R)-2-[[(6R)-3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate
CID 6940973
ethyl (2S)-2-[[(6R)-3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]propanoate
CID 6940974
methyl (2R)-2-[[3-(3,5-dimethylphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]butanoate
CID 7507131
methyl 2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpropanoate
CID 42796681
methyl (2S)-2-[[3-(4-ethoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]butanoate
CID 2058792
N-(4-ethoxyphenyl)-2-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 22430803
3-(4-methoxyphenyl)-2-propan-2-ylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 3264083
N-(2,5-dimethylphenyl)-2-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 22430788

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]propanoate?
The IUPAC name of methyl (2S)-2-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]propanoate (CID 7475408) is methyl (2S)-2-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]propanoate?
The canonical SMILES for methyl (2S)-2-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]propanoate is COC(=O)[C@H](C)Sc1nc2c(c(=O)n1C)SCC2.
What is the InChIKey of methyl (2S)-2-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]propanoate?
The InChIKey is JKDXOSPKKPQBQH-LURJTMIESA-N. The full InChI is InChI=1S/C11H14N2O3S2/c1-6(10(15)16-3)18-11-12-7-4-5-17-8(7)9(14)13(11)2/h6H,4-5H2,1-3H3/t6-/m0/s1.
What are the key properties of methyl (2S)-2-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]propanoate?
methyl (2S)-2-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]propanoate has a molecular weight of 286.38 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]propanoate is sourced from PubChem (CID 7475408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).