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

C22H16Cl2N2O2S — CID 40859825

IUPAC3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3ncn(CC(=O)c4ccc(Cl)cc4Cl)c(=O)c23)cc1C
InChIInChI=1S/C22H16Cl2N2O2S/c1-12-3-4-14(7-13(12)2)17-10-29-21-20(17)22(28)26(11-25-21)9-19(27)16-6-5-15(23)8-18(16)24/h3-8,10-11H,9H2,1-2H3
InChIKeyISWUOVCJNMMFJR-UHFFFAOYSA-N
MW443.36 g/mol
LogP5.93
Rot. Bonds4

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

3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 40859825) has the molecular formula C22H16Cl2N2O2S and a molecular weight of 443.36 g/mol. Its IUPAC name is 3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID40859825
Molecular FormulaC22H16Cl2N2O2S
Molecular Weight443.36 g/mol
Exact Mass442.03
IUPAC Name3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3ncn(CC(=O)c4ccc(Cl)cc4Cl)c(=O)c23)cc1C
InChIInChI=1S/C22H16Cl2N2O2S/c1-12-3-4-14(7-13(12)2)17-10-29-21-20(17)22(28)26(11-25-21)9-19(27)16-6-5-15(23)8-18(16)24/h3-8,10-11H,9H2,1-2H3
InChIKeyISWUOVCJNMMFJR-UHFFFAOYSA-N
XLogP5.93
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.36
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(3,4-difluorophenyl)-2-oxoethyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 7595329
2-[5-(4-chloro-3-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetic acid
CID 28899617
5-(3,4-dimethylphenyl)-3-[2-oxo-2-(4-phenylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 20999134
5-(3,4-dimethylphenyl)-3-ethylthieno[2,3-d]pyrimidin-4-one
CID 2792004
5-(3,4-dimethylphenyl)-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 8006059
3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-one
CID 7875570
2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2,4-dichlorophenyl)acetamide
CID 40883304
5-(3,4-dimethylphenyl)-3-(2-imino-4-methylpent-3-enyl)thieno[2,3-d]pyrimidin-4-one
CID 145141589
N-(2,3-dimethylphenyl)-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 7595303
N-[2-[4-[2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]phenyl]ethyl]methanesulfonamide
CID 24527466
2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 30327522
5-(3,4-dimethylphenyl)-3-[(4-methoxyphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 16578954

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one (CID 40859825) is 3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one is Cc1ccc(-c2csc3ncn(CC(=O)c4ccc(Cl)cc4Cl)c(=O)c23)cc1C.
What is the InChIKey of 3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is ISWUOVCJNMMFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N2O2S/c1-12-3-4-14(7-13(12)2)17-10-29-21-20(17)22(28)26(11-25-21)9-19(27)16-6-5-15(23)8-18(16)24/h3-8,10-11H,9H2,1-2H3.
What are the key properties of 3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one?
3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 443.36 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 40859825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).