(2S)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate

C12H13N2O3S- — CID 6929836

IUPAC(2S)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate
SMILESCC[C@@H](C(=O)[O-])n1cnc2sc(C)c(C)c2c1=O
InChIInChI=1S/C12H14N2O3S/c1-4-8(12(16)17)14-5-13-10-9(11(14)15)6(2)7(3)18-10/h5,8H,4H2,1-3H3,(H,16,17)/p-1/t8-/m0/s1
InChIKeyXVXJHPFREIFFTJ-QMMMGPOBSA-M
MW265.31 g/mol
LogP0.78
Rot. Bonds3

About (2S)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate

(2S)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate (PubChem CID 6929836) has the molecular formula C12H13N2O3S- and a molecular weight of 265.31 g/mol. Its IUPAC name is (2S)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate.

Molecular Properties

Compound Name(2S)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate
PubChem CID6929836
Molecular FormulaC12H13N2O3S-
Molecular Weight265.31 g/mol
Exact Mass265.07
IUPAC Name(2S)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate
SMILESCC[C@@H](C(=O)[O-])n1cnc2sc(C)c(C)c2c1=O
InChIInChI=1S/C12H14N2O3S/c1-4-8(12(16)17)14-5-13-10-9(11(14)15)6(2)7(3)18-10/h5,8H,4H2,1-3H3,(H,16,17)/p-1/t8-/m0/s1
InChIKeyXVXJHPFREIFFTJ-QMMMGPOBSA-M
XLogP0.78
TPSA75.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 2239533
benzyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate
CID 4525479
ethyl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate
CID 20997989
(2S)-2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 6922238
(2S)-2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 6973349
3-[1-(ethylamino)propan-2-yl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 62563942
5,6-dimethyl-3-[1-(propan-2-ylamino)propan-2-yl]thieno[2,3-d]pyrimidin-4-one
CID 62563777
3-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 1093547
5,6-dimethyl-3-(1-phenylethyl)thieno[2,3-d]pyrimidin-4-one
CID 19245041
benzyl (2S)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 731227
butan-2-yl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 47588749
(2S)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(2-ethyl-6-methylphenyl)propanamide
CID 7730536

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate?
The IUPAC name of (2S)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate (CID 6929836) is (2S)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate.
What is the SMILES notation for (2S)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate?
The canonical SMILES for (2S)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate is CC[C@@H](C(=O)[O-])n1cnc2sc(C)c(C)c2c1=O.
What is the InChIKey of (2S)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate?
The InChIKey is XVXJHPFREIFFTJ-QMMMGPOBSA-M. The full InChI is InChI=1S/C12H14N2O3S/c1-4-8(12(16)17)14-5-13-10-9(11(14)15)6(2)7(3)18-10/h5,8H,4H2,1-3H3,(H,16,17)/p-1/t8-/m0/s1.
What are the key properties of (2S)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate?
(2S)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate has a molecular weight of 265.31 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate is sourced from PubChem (CID 6929836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).