3-[2-(3,4-difluorophenyl)-2-oxoethyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one

C22H16F2N2O2S — CID 7595329

IUPAC3-[2-(3,4-difluorophenyl)-2-oxoethyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3ncn(CC(=O)c4ccc(F)c(F)c4)c(=O)c23)cc1C
InChIInChI=1S/C22H16F2N2O2S/c1-12-3-4-14(7-13(12)2)16-10-29-21-20(16)22(28)26(11-25-21)9-19(27)15-5-6-17(23)18(24)8-15/h3-8,10-11H,9H2,1-2H3
InChIKeyICZNQAQTSCYRMI-UHFFFAOYSA-N
MW410.45 g/mol
LogP4.90
Rot. Bonds4

About 3-[2-(3,4-difluorophenyl)-2-oxoethyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one

3-[2-(3,4-difluorophenyl)-2-oxoethyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 7595329) has the molecular formula C22H16F2N2O2S and a molecular weight of 410.45 g/mol. Its IUPAC name is 3-[2-(3,4-difluorophenyl)-2-oxoethyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(3,4-difluorophenyl)-2-oxoethyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID7595329
Molecular FormulaC22H16F2N2O2S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Name3-[2-(3,4-difluorophenyl)-2-oxoethyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3ncn(CC(=O)c4ccc(F)c(F)c4)c(=O)c23)cc1C
InChIInChI=1S/C22H16F2N2O2S/c1-12-3-4-14(7-13(12)2)16-10-29-21-20(16)22(28)26(11-25-21)9-19(27)15-5-6-17(23)18(24)8-15/h3-8,10-11H,9H2,1-2H3
InChIKeyICZNQAQTSCYRMI-UHFFFAOYSA-N
XLogP4.90
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[2-(3,4-difluorophenyl)-2-oxoethyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(3,4-dimethylphenyl)-3-[2-oxo-2-(4-phenylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 20999134
3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 40859825
5-(3,4-dimethylphenyl)-3-ethylthieno[2,3-d]pyrimidin-4-one
CID 2792004
N-[2-[4-[2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]phenyl]ethyl]methanesulfonamide
CID 24527466
5-(3,4-dimethylphenyl)-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 8006059
5-(3,4-dimethylphenyl)-3-[(2-fluorophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 2792360
5-(3,4-dimethylphenyl)-3-(2-imino-4-methylpent-3-enyl)thieno[2,3-d]pyrimidin-4-one
CID 145141589
4-[[2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-N,N-dimethylbenzamide
CID 43029978
3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-one
CID 7875570
2-[5-(4-chloro-3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28899617
N-(2,3-dimethylphenyl)-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 7595303
3-[2-(3,4-difluorophenyl)-2-oxoethyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 7456747

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-difluorophenyl)-2-oxoethyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(3,4-difluorophenyl)-2-oxoethyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one (CID 7595329) is 3-[2-(3,4-difluorophenyl)-2-oxoethyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(3,4-difluorophenyl)-2-oxoethyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(3,4-difluorophenyl)-2-oxoethyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one is Cc1ccc(-c2csc3ncn(CC(=O)c4ccc(F)c(F)c4)c(=O)c23)cc1C.
What is the InChIKey of 3-[2-(3,4-difluorophenyl)-2-oxoethyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is ICZNQAQTSCYRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N2O2S/c1-12-3-4-14(7-13(12)2)16-10-29-21-20(16)22(28)26(11-25-21)9-19(27)15-5-6-17(23)18(24)8-15/h3-8,10-11H,9H2,1-2H3.
What are the key properties of 3-[2-(3,4-difluorophenyl)-2-oxoethyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one?
3-[2-(3,4-difluorophenyl)-2-oxoethyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 410.45 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-difluorophenyl)-2-oxoethyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7595329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).