methyl 2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate

C12H14N2O3S2 — CID 662660

IUPACmethyl 2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
SMILESCOC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1C
InChIInChI=1S/C12H14N2O3S2/c1-6-7(2)19-10-9(6)11(16)14(3)12(13-10)18-5-8(15)17-4/h5H2,1-4H3
InChIKeyZXDFKGWMKIYSRO-UHFFFAOYSA-N
MW298.39 g/mol
LogP1.88
Rot. Bonds3

About methyl 2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate

methyl 2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate (PubChem CID 662660) has the molecular formula C12H14N2O3S2 and a molecular weight of 298.39 g/mol. Its IUPAC name is methyl 2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
PubChem CID662660
Molecular FormulaC12H14N2O3S2
Molecular Weight298.39 g/mol
Exact Mass298.04
IUPAC Namemethyl 2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
SMILESCOC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1C
InChIInChI=1S/C12H14N2O3S2/c1-6-7(2)19-10-9(6)11(16)14(3)12(13-10)18-5-8(15)17-4/h5H2,1-4H3
InChIKeyZXDFKGWMKIYSRO-UHFFFAOYSA-N
XLogP1.88
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5,6-dimethyl-3H,4H-thieno(2,3-d)pyrimidin-4-one
CID 403053
5-Methyl-6-prop-2-ynylsulfanyl-1,2,3,5-tetrahydro-8-thia-5,7-diaza-cyclopenta[a]inden-4-one
CID 1761880
ethyl 3-methyl-4-oxo-3,5,6,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine-7(4H)-carboxylate
CID 2816749
5,6-dimethyl-2-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}-3H,4H-thieno[2,3-d]pyrimidin-4-one
CID 674097
3-methyl-2-(methylsulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
CID 735496
3-methyl-2-(methylsulfanyl)-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one
CID 2258983
Ethyl 2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
CID 704289
ST039220
CID 719217
2-[(4-Hydroxy-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl]-1-(pyrrolidin-1-yl)ethanone
CID 829354
Ethyl 4-((5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)thio)butanoate
CID 2131479
N-allyl-2-[(5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2131481
(4-Hydroxy-5,6-dimethyl-thieno[2,3-d]pyrimidin-2-ylsulfanyl)-acetic acid
CID 729499

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate?
The IUPAC name of methyl 2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate (CID 662660) is methyl 2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for methyl 2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for methyl 2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate is COC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1C.
What is the InChIKey of methyl 2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate?
The InChIKey is ZXDFKGWMKIYSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S2/c1-6-7(2)19-10-9(6)11(16)14(3)12(13-10)18-5-8(15)17-4/h5H2,1-4H3.
What are the key properties of methyl 2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate?
methyl 2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate has a molecular weight of 298.39 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 662660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).