5-(4-chlorophenyl)-3-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidin-4-one

C22H15ClN4O2S — CID 43019223

IUPAC5-(4-chlorophenyl)-3-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc2nc(Cn3cnc4scc(-c5ccc(Cl)cc5)c4c3=O)cc(=O)n2c1
InChIInChI=1S/C22H15ClN4O2S/c1-13-2-7-18-25-16(8-19(28)27(18)9-13)10-26-12-24-21-20(22(26)29)17(11-30-21)14-3-5-15(23)6-4-14/h2-9,11-12H,10H2,1H3
InChIKeyNJRGWPRAXLJYEQ-UHFFFAOYSA-N
MW434.91 g/mol
LogP4.14
Rot. Bonds3

About 5-(4-chlorophenyl)-3-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidin-4-one

5-(4-chlorophenyl)-3-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 43019223) has the molecular formula C22H15ClN4O2S and a molecular weight of 434.91 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID43019223
Molecular FormulaC22H15ClN4O2S
Molecular Weight434.91 g/mol
Exact Mass434.06
IUPAC Name5-(4-chlorophenyl)-3-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc2nc(Cn3cnc4scc(-c5ccc(Cl)cc5)c4c3=O)cc(=O)n2c1
InChIInChI=1S/C22H15ClN4O2S/c1-13-2-7-18-25-16(8-19(28)27(18)9-13)10-26-12-24-21-20(22(26)29)17(11-30-21)14-3-5-15(23)6-4-14/h2-9,11-12H,10H2,1H3
InChIKeyNJRGWPRAXLJYEQ-UHFFFAOYSA-N
XLogP4.14
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.91
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(4-chlorophenyl)methyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
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5-(4-chlorophenyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]thieno[2,3-d]pyrimidin-4-one
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CID 709146
3-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]benzo[g]quinazolin-4-one
CID 42935713
3-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 24576641
5-(4-chlorophenyl)-3-(2-propan-2-yloxyethyl)thieno[2,3-d]pyrimidin-4-one
CID 24674180
5-(4-chlorophenyl)-3-[(4-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 1191816
5-(4-chlorophenyl)-3-methylthieno[2,3-d]pyrimidin-4-one
CID 732028
2-[(4-chlorophenoxy)methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-chlorophenyl)-3-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidin-4-one (CID 43019223) is 5-(4-chlorophenyl)-3-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-chlorophenyl)-3-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-chlorophenyl)-3-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidin-4-one is Cc1ccc2nc(Cn3cnc4scc(-c5ccc(Cl)cc5)c4c3=O)cc(=O)n2c1.
What is the InChIKey of 5-(4-chlorophenyl)-3-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is NJRGWPRAXLJYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4O2S/c1-13-2-7-18-25-16(8-19(28)27(18)9-13)10-26-12-24-21-20(22(26)29)17(11-30-21)14-3-5-15(23)6-4-14/h2-9,11-12H,10H2,1H3.
What are the key properties of 5-(4-chlorophenyl)-3-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidin-4-one?
5-(4-chlorophenyl)-3-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 434.91 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 43019223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).