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

C12H16N2O3S2 — CID 3564121

IUPACmethyl 2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]propanoate
SMILESCOC(=O)C(C)Sc1nc2c(c(=O)n1C)SC(C)C2
InChIInChI=1S/C12H16N2O3S2/c1-6-5-8-9(18-6)10(15)14(3)12(13-8)19-7(2)11(16)17-4/h6-7H,5H2,1-4H3
InChIKeyLKMHNNKZMKTNAR-UHFFFAOYSA-N
MW300.41 g/mol
LogP1.47
Rot. Bonds3

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

methyl 2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]propanoate (PubChem CID 3564121) has the molecular formula C12H16N2O3S2 and a molecular weight of 300.41 g/mol. Its IUPAC name is methyl 2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]propanoate
PubChem CID3564121
Molecular FormulaC12H16N2O3S2
Molecular Weight300.41 g/mol
Exact Mass300.06
IUPAC Namemethyl 2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]propanoate
SMILESCOC(=O)C(C)Sc1nc2c(c(=O)n1C)SC(C)C2
InChIInChI=1S/C12H16N2O3S2/c1-6-5-8-9(18-6)10(15)14(3)12(13-8)19-7(2)11(16)17-4/h6-7H,5H2,1-4H3
InChIKeyLKMHNNKZMKTNAR-UHFFFAOYSA-N
XLogP1.47
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]propanoate?
The IUPAC name of methyl 2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]propanoate (CID 3564121) is methyl 2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]propanoate.
What is the SMILES notation for methyl 2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]propanoate?
The canonical SMILES for methyl 2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]propanoate is COC(=O)C(C)Sc1nc2c(c(=O)n1C)SC(C)C2.
What is the InChIKey of methyl 2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]propanoate?
The InChIKey is LKMHNNKZMKTNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S2/c1-6-5-8-9(18-6)10(15)14(3)12(13-8)19-7(2)11(16)17-4/h6-7H,5H2,1-4H3.
What are the key properties of methyl 2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]propanoate?
methyl 2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]propanoate has a molecular weight of 300.41 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,6-dimethyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]propanoate is sourced from PubChem (CID 3564121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).