2-[(4-chlorophenyl)methyl]-5-(2-methoxy-5-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one

C22H19ClN2O2S — CID 28890432

IUPAC2-[(4-chlorophenyl)methyl]-5-(2-methoxy-5-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(C)cc1-c1c(C)sc2nc(Cc3ccc(Cl)cc3)[nH]c(=O)c12
InChIInChI=1S/C22H19ClN2O2S/c1-12-4-9-17(27-3)16(10-12)19-13(2)28-22-20(19)21(26)24-18(25-22)11-14-5-7-15(23)8-6-14/h4-10H,11H2,1-3H3,(H,24,25,26)
InChIKeyCEEWVCQGADCBEC-UHFFFAOYSA-N
MW410.93 g/mol
LogP5.52
Rot. Bonds4

About 2-[(4-chlorophenyl)methyl]-5-(2-methoxy-5-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[(4-chlorophenyl)methyl]-5-(2-methoxy-5-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 28890432) has the molecular formula C22H19ClN2O2S and a molecular weight of 410.93 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-5-(2-methoxy-5-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-5-(2-methoxy-5-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID28890432
Molecular FormulaC22H19ClN2O2S
Molecular Weight410.93 g/mol
Exact Mass410.09
IUPAC Name2-[(4-chlorophenyl)methyl]-5-(2-methoxy-5-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(C)cc1-c1c(C)sc2nc(Cc3ccc(Cl)cc3)[nH]c(=O)c12
InChIInChI=1S/C22H19ClN2O2S/c1-12-4-9-17(27-3)16(10-12)19-13(2)28-22-20(19)21(26)24-18(25-22)11-14-5-7-15(23)8-6-14/h4-10H,11H2,1-3H3,(H,24,25,26)
InChIKeyCEEWVCQGADCBEC-UHFFFAOYSA-N
XLogP5.52
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.93
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-chlorophenyl)-2-[(3,4-dimethoxyphenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28889882
5-(2-methoxy-5-methylphenyl)-6-methyl-2-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28888892
2-(2-chlorophenyl)-5-(2-methoxy-5-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868542
5-(2-bromo-5-methylphenyl)-2-[(2-methoxyphenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890199
5-(2-methoxy-5-methylphenyl)-6-methyl-2-(2-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28888740
2-[(4-chlorophenyl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890246
2-[[5-(2-methoxy-5-methylphenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid
CID 28899562
5-(4-chloro-3-methylphenyl)-2-[(4-chlorophenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890403
2-[(3,4-dimethoxyphenyl)methyl]-5-(2-methoxy-5-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890011
2-[(2,4-dichlorophenyl)methyl]-5-(4-methoxy-3-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868669
5-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868373
2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 30740137

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-5-(2-methoxy-5-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-5-(2-methoxy-5-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 28890432) is 2-[(4-chlorophenyl)methyl]-5-(2-methoxy-5-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-5-(2-methoxy-5-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-5-(2-methoxy-5-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one is COc1ccc(C)cc1-c1c(C)sc2nc(Cc3ccc(Cl)cc3)[nH]c(=O)c12.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-5-(2-methoxy-5-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is CEEWVCQGADCBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O2S/c1-12-4-9-17(27-3)16(10-12)19-13(2)28-22-20(19)21(26)24-18(25-22)11-14-5-7-15(23)8-6-14/h4-10H,11H2,1-3H3,(H,24,25,26).
What are the key properties of 2-[(4-chlorophenyl)methyl]-5-(2-methoxy-5-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(4-chlorophenyl)methyl]-5-(2-methoxy-5-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 410.93 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-5-(2-methoxy-5-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 28890432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).