3-[2-(2,5-diethylphenyl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

C20H22N2O2S — CID 7629930

IUPAC3-[2-(2,5-diethylphenyl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCCc1ccc(CC)c(C(=O)Cn2cnc3sc(C)c(C)c3c2=O)c1
InChIInChI=1S/C20H22N2O2S/c1-5-14-7-8-15(6-2)16(9-14)17(23)10-22-11-21-19-18(20(22)24)12(3)13(4)25-19/h7-9,11H,5-6,10H2,1-4H3
InChIKeyCRQGAHPTLJISGU-UHFFFAOYSA-N
MW354.48 g/mol
LogP4.08
Rot. Bonds5

About 3-[2-(2,5-diethylphenyl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

3-[2-(2,5-diethylphenyl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 7629930) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is 3-[2-(2,5-diethylphenyl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(2,5-diethylphenyl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID7629930
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name3-[2-(2,5-diethylphenyl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCCc1ccc(CC)c(C(=O)Cn2cnc3sc(C)c(C)c3c2=O)c1
InChIInChI=1S/C20H22N2O2S/c1-5-14-7-8-15(6-2)16(9-14)17(23)10-22-11-21-19-18(20(22)24)12(3)13(4)25-19/h7-9,11H,5-6,10H2,1-4H3
InChIKeyCRQGAHPTLJISGU-UHFFFAOYSA-N
XLogP4.08
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(7R)-3-[2-(2,5-diethylphenyl)-2-oxoethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7629761
3-[(4-ethylphenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 734927
3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 7885678
N-(2,6-diethylphenyl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 1078246
3-[2-(2,5-diethylphenyl)-2-oxoethyl]-7-fluoroquinazolin-4-one
CID 40743883
3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 30995061
3-[2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 24653697
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
3-[2-(2,4-dimethyl-1,3-oxazol-5-yl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 136515890
5,6-dimethyl-3-[2-(sulfanylmethyl)prop-2-enyl]thieno[2,3-d]pyrimidin-4-one
CID 103073948
N-[(3,4-dimethoxyphenyl)methyl]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-ethylacetamide
CID 8576731
butan-2-yl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 47588749

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-diethylphenyl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(2,5-diethylphenyl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 7629930) is 3-[2-(2,5-diethylphenyl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(2,5-diethylphenyl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(2,5-diethylphenyl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is CCc1ccc(CC)c(C(=O)Cn2cnc3sc(C)c(C)c3c2=O)c1.
What is the InChIKey of 3-[2-(2,5-diethylphenyl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is CRQGAHPTLJISGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-5-14-7-8-15(6-2)16(9-14)17(23)10-22-11-21-19-18(20(22)24)12(3)13(4)25-19/h7-9,11H,5-6,10H2,1-4H3.
What are the key properties of 3-[2-(2,5-diethylphenyl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
3-[2-(2,5-diethylphenyl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 354.48 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-diethylphenyl)-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7629930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).