(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl acetate

C11H12N2O3S — CID 852982

IUPAC(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl acetate
SMILESCC(=O)OCc1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C11H12N2O3S/c1-5-6(2)17-11-9(5)10(15)12-8(13-11)4-16-7(3)14/h4H2,1-3H3,(H,12,13,15)
InChIKeyZYNOQAGYUKZVAZ-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.66
Rot. Bonds2

About (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl acetate

(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl acetate (PubChem CID 852982) has the molecular formula C11H12N2O3S and a molecular weight of 252.29 g/mol. Its IUPAC name is (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl acetate.

Molecular Properties

Compound Name(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl acetate
PubChem CID852982
Molecular FormulaC11H12N2O3S
Molecular Weight252.29 g/mol
Exact Mass252.06
IUPAC Name(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl acetate
SMILESCC(=O)OCc1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C11H12N2O3S/c1-5-6(2)17-11-9(5)10(15)12-8(13-11)4-16-7(3)14/h4H2,1-3H3,(H,12,13,15)
InChIKeyZYNOQAGYUKZVAZ-UHFFFAOYSA-N
XLogP1.66
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Mls000757023
CID 329038
5,6-dimethyl-2-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}-3H,4H-thieno[2,3-d]pyrimidin-4-one
CID 674097
2,5,6-trimethyl-3H,4H-thieno(2,3-d)pyrimidin-4-one
CID 857577
ST039220
CID 719217
ethyl 4-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]butanoate
CID 2131479
Ethyl 5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-2-carboxylate
CID 3236101
Ethyl 1,4-dihydro-2,5-dimethyl-4-oxothieno(2,3-d)pyrimidine-6-carboxylate
CID 336248
Propan-2-yl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 734355
Propyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 2791262
ethyl 7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate
CID 3150775
ethyl N-{[3-(2-ethoxyethyl)-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl]carbonyl}glycinate
CID 3238462
(4-Oxo-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)methyl acetate
CID 7309632

Frequently Asked Questions

What is the IUPAC name of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl acetate?
The IUPAC name of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl acetate (CID 852982) is (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl acetate.
What is the SMILES notation for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl acetate?
The canonical SMILES for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl acetate is CC(=O)OCc1nc2sc(C)c(C)c2c(=O)[nH]1.
What is the InChIKey of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl acetate?
The InChIKey is ZYNOQAGYUKZVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c1-5-6(2)17-11-9(5)10(15)12-8(13-11)4-16-7(3)14/h4H2,1-3H3,(H,12,13,15).
What are the key properties of (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl acetate?
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl acetate has a molecular weight of 252.29 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl acetate is sourced from PubChem (CID 852982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).