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

C19H20N2O3S — CID 4525479

IUPACbenzyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate
SMILESCCC(C(=O)OCc1ccccc1)n1cnc2sc(C)c(C)c2c1=O
InChIInChI=1S/C19H20N2O3S/c1-4-15(19(23)24-10-14-8-6-5-7-9-14)21-11-20-17-16(18(21)22)12(2)13(3)25-17/h5-9,11,15H,4,10H2,1-3H3
InChIKeyKWKRFLAKXQGGIK-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.77
Rot. Bonds5

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

benzyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate (PubChem CID 4525479) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is benzyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate.

Molecular Properties

Compound Namebenzyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate
PubChem CID4525479
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Namebenzyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate
SMILESCCC(C(=O)OCc1ccccc1)n1cnc2sc(C)c(C)c2c1=O
InChIInChI=1S/C19H20N2O3S/c1-4-15(19(23)24-10-14-8-6-5-7-9-14)21-11-20-17-16(18(21)22)12(2)13(3)25-17/h5-9,11,15H,4,10H2,1-3H3
InChIKeyKWKRFLAKXQGGIK-UHFFFAOYSA-N
XLogP3.77
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (2S)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 731227
benzyl (2S)-2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]butanoate
CID 1191771
(2S)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate
CID 6929836
ethyl 2-(6-carbamoyl-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate
CID 20997989
ethyl (2S)-2-[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]butanoate
CID 1078269
ethyl (2S)-2-(4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)butanoate
CID 731327
benzyl 2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 5007663
5,6-dimethyl-3-(1-phenylethyl)thieno[2,3-d]pyrimidin-4-one
CID 19245041
propyl 2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 4625080
methyl 2-[5-(4-fluorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 5007669
benzyl (2S)-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 1192569
benzyl 3-[1-(2-methoxyanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 44638190

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate?
The IUPAC name of benzyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate (CID 4525479) is benzyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate.
What is the SMILES notation for benzyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate?
The canonical SMILES for benzyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate is CCC(C(=O)OCc1ccccc1)n1cnc2sc(C)c(C)c2c1=O.
What is the InChIKey of benzyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate?
The InChIKey is KWKRFLAKXQGGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-4-15(19(23)24-10-14-8-6-5-7-9-14)21-11-20-17-16(18(21)22)12(2)13(3)25-17/h5-9,11,15H,4,10H2,1-3H3.
What are the key properties of benzyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate?
benzyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate has a molecular weight of 356.45 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)butanoate is sourced from PubChem (CID 4525479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).