ethyl 2-(3-amino-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate

C12H15N3O3S2 — CID 848950

IUPACethyl 2-(3-amino-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
SMILESCCOC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1N
InChIInChI=1S/C12H15N3O3S2/c1-4-18-8(16)5-19-12-14-10-9(11(17)15(12)13)6(2)7(3)20-10/h4-5,13H2,1-3H3
InChIKeyRBFNALJWLLKRGU-UHFFFAOYSA-N
MW313.40 g/mol
LogP1.44
Rot. Bonds4

About ethyl 2-(3-amino-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate

ethyl 2-(3-amino-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate (PubChem CID 848950) has the molecular formula C12H15N3O3S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is ethyl 2-(3-amino-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(3-amino-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
PubChem CID848950
Molecular FormulaC12H15N3O3S2
Molecular Weight313.40 g/mol
Exact Mass313.06
IUPAC Nameethyl 2-(3-amino-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
SMILESCCOC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1N
InChIInChI=1S/C12H15N3O3S2/c1-4-18-8(16)5-19-12-14-10-9(11(17)15(12)13)6(2)7(3)20-10/h4-5,13H2,1-3H3
InChIKeyRBFNALJWLLKRGU-UHFFFAOYSA-N
XLogP1.44
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Ethyl 2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
CID 704289
ST039220
CID 719217
ethyl 4-[(4-oxo-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]butanoate
CID 1580733
Ethyl 4-((5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)thio)butanoate
CID 2131479
(4-Hydroxy-5,6-dimethyl-thieno[2,3-d]pyrimidin-2-ylsulfanyl)-acetic acid
CID 729499
ethyl (6,7-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]thieno[2,3-d]pyrimidin-3-yl)acetate
CID 694417
2-[(4-hydroxy-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N,N-dimethylacetamide
CID 698664
methyl [(4-oxo-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
CID 912922
ST081857
CID 619902
Propan-2-yl [(3,5,6-trimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
CID 662492
Methyl [(3,5,6-trimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
CID 662660
Ethyl [(4-hydroxy-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
CID 717502

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-amino-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate?
The IUPAC name of ethyl 2-(3-amino-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate (CID 848950) is ethyl 2-(3-amino-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(3-amino-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for ethyl 2-(3-amino-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate is CCOC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1N.
What is the InChIKey of ethyl 2-(3-amino-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate?
The InChIKey is RBFNALJWLLKRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S2/c1-4-18-8(16)5-19-12-14-10-9(11(17)15(12)13)6(2)7(3)20-10/h4-5,13H2,1-3H3.
What are the key properties of ethyl 2-(3-amino-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate?
ethyl 2-(3-amino-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate has a molecular weight of 313.40 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-amino-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 848950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).