3-[(5-acetyl-2-methoxyphenyl)methyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one

C24H22N2O3S — CID 7595330

IUPAC3-[(5-acetyl-2-methoxyphenyl)methyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(C(C)=O)cc1Cn1cnc2scc(-c3ccc(C)c(C)c3)c2c1=O
InChIInChI=1S/C24H22N2O3S/c1-14-5-6-18(9-15(14)2)20-12-30-23-22(20)24(28)26(13-25-23)11-19-10-17(16(3)27)7-8-21(19)29-4/h5-10,12-13H,11H2,1-4H3
InChIKeyQCMGGEZIFPXDSG-UHFFFAOYSA-N
MW418.52 g/mol
LogP5.00
Rot. Bonds5

About 3-[(5-acetyl-2-methoxyphenyl)methyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one

3-[(5-acetyl-2-methoxyphenyl)methyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 7595330) has the molecular formula C24H22N2O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is 3-[(5-acetyl-2-methoxyphenyl)methyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(5-acetyl-2-methoxyphenyl)methyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID7595330
Molecular FormulaC24H22N2O3S
Molecular Weight418.52 g/mol
Exact Mass418.14
IUPAC Name3-[(5-acetyl-2-methoxyphenyl)methyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(C(C)=O)cc1Cn1cnc2scc(-c3ccc(C)c(C)c3)c2c1=O
InChIInChI=1S/C24H22N2O3S/c1-14-5-6-18(9-15(14)2)20-12-30-23-22(20)24(28)26(13-25-23)11-19-10-17(16(3)27)7-8-21(19)29-4/h5-10,12-13H,11H2,1-4H3
InChIKeyQCMGGEZIFPXDSG-UHFFFAOYSA-N
XLogP5.00
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3,4-dimethylphenyl)-3-[(4-methoxyphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 16578954
5-(3,4-dimethylphenyl)-3-[(2-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 2792360
5-(3,4-dimethylphenyl)-3-ethylthieno[2,3-d]pyrimidin-4-one
CID 2792004
5-(3,4-dimethylphenyl)-3-[2-oxo-2-(4-phenylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 20999134
3-[2-(3,4-difluorophenyl)-2-oxoethyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 7595329
5-(3,4-dimethylphenyl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-one
CID 17494379
3-[(5-acetyl-2-methoxyphenyl)methyl]-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 7886220
5-(3,4-dimethylphenyl)-3-[2-hydroxy-3-(4-propanoylphenoxy)propyl]thieno[2,3-d]pyrimidin-4-one
CID 24562605
methyl (2R)-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 1167222
methyl (2S)-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 1167220
5-(4-methoxyphenyl)-3-[(2-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 992638
3-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 24576641

Frequently Asked Questions

What is the IUPAC name of 3-[(5-acetyl-2-methoxyphenyl)methyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(5-acetyl-2-methoxyphenyl)methyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one (CID 7595330) is 3-[(5-acetyl-2-methoxyphenyl)methyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(5-acetyl-2-methoxyphenyl)methyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(5-acetyl-2-methoxyphenyl)methyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one is COc1ccc(C(C)=O)cc1Cn1cnc2scc(-c3ccc(C)c(C)c3)c2c1=O.
What is the InChIKey of 3-[(5-acetyl-2-methoxyphenyl)methyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is QCMGGEZIFPXDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3S/c1-14-5-6-18(9-15(14)2)20-12-30-23-22(20)24(28)26(13-25-23)11-19-10-17(16(3)27)7-8-21(19)29-4/h5-10,12-13H,11H2,1-4H3.
What are the key properties of 3-[(5-acetyl-2-methoxyphenyl)methyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one?
3-[(5-acetyl-2-methoxyphenyl)methyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 418.52 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-acetyl-2-methoxyphenyl)methyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7595330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).