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

C14H18N2O3S2 — CID 662492

IUPACpropan-2-yl 2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
SMILESCc1sc2nc(SCC(=O)OC(C)C)n(C)c(=O)c2c1C
InChIInChI=1S/C14H18N2O3S2/c1-7(2)19-10(17)6-20-14-15-12-11(13(18)16(14)5)8(3)9(4)21-12/h7H,6H2,1-5H3
InChIKeyJYQREFCMZUBFQE-UHFFFAOYSA-N
MW326.44 g/mol
LogP2.66
Rot. Bonds4

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

propan-2-yl 2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate (PubChem CID 662492) has the molecular formula C14H18N2O3S2 and a molecular weight of 326.44 g/mol. Its IUPAC name is propan-2-yl 2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Namepropan-2-yl 2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
PubChem CID662492
Molecular FormulaC14H18N2O3S2
Molecular Weight326.44 g/mol
Exact Mass326.08
IUPAC Namepropan-2-yl 2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
SMILESCc1sc2nc(SCC(=O)OC(C)C)n(C)c(=O)c2c1C
InChIInChI=1S/C14H18N2O3S2/c1-7(2)19-10(17)6-20-14-15-12-11(13(18)16(14)5)8(3)9(4)21-12/h7H,6H2,1-5H3
InChIKeyJYQREFCMZUBFQE-UHFFFAOYSA-N
XLogP2.66
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze propan-2-yl 2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate with MolForge

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Related Compounds

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
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-[(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
3-Ethyl-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 800379
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)propanoic acid
CID 646263
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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate?
The IUPAC name of propan-2-yl 2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate (CID 662492) is propan-2-yl 2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for propan-2-yl 2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for propan-2-yl 2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate is Cc1sc2nc(SCC(=O)OC(C)C)n(C)c(=O)c2c1C.
What is the InChIKey of propan-2-yl 2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate?
The InChIKey is JYQREFCMZUBFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S2/c1-7(2)19-10(17)6-20-14-15-12-11(13(18)16(14)5)8(3)9(4)21-12/h7H,6H2,1-5H3.
What are the key properties of propan-2-yl 2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate?
propan-2-yl 2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate has a molecular weight of 326.44 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 662492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).