2-[(4-chlorophenyl)methyl]-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

C22H19ClN2OS — CID 28890377

IUPAC2-[(4-chlorophenyl)methyl]-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(C)c1ccc(-c2csc3nc(Cc4ccc(Cl)cc4)[nH]c(=O)c23)cc1
InChIInChI=1S/C22H19ClN2OS/c1-13(2)15-5-7-16(8-6-15)18-12-27-22-20(18)21(26)24-19(25-22)11-14-3-9-17(23)10-4-14/h3-10,12-13H,11H2,1-2H3,(H,24,25,26)
InChIKeySSSXNGDFYHWIMJ-UHFFFAOYSA-N
MW394.93 g/mol
LogP6.02
Rot. Bonds4

About 2-[(4-chlorophenyl)methyl]-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

2-[(4-chlorophenyl)methyl]-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 28890377) has the molecular formula C22H19ClN2OS and a molecular weight of 394.93 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID28890377
Molecular FormulaC22H19ClN2OS
Molecular Weight394.93 g/mol
Exact Mass394.09
IUPAC Name2-[(4-chlorophenyl)methyl]-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(C)c1ccc(-c2csc3nc(Cc4ccc(Cl)cc4)[nH]c(=O)c23)cc1
InChIInChI=1S/C22H19ClN2OS/c1-13(2)15-5-7-16(8-6-15)18-12-27-22-20(18)21(26)24-19(25-22)11-14-3-9-17(23)10-4-14/h3-10,12-13H,11H2,1-2H3,(H,24,25,26)
InChIKeySSSXNGDFYHWIMJ-UHFFFAOYSA-N
XLogP6.02
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.93
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890522
5-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868373
2-[(4-chlorophenyl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 986669
5-(4-propan-2-ylphenyl)-2-propyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868463
2-[(4-chlorophenyl)methyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890342
5-(4-chlorophenyl)-2-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 31622793
[5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium
CID 8015405
2-methylsulfanyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 7576180
5-(4-ethylphenyl)-2-[(4-nitrophenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 28888244
2-[(4-chlorophenyl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890246
5-(4-chlorophenyl)-2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 31001244
[5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl N,N'-dimethylcarbamimidothioate
CID 8866372

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 28890377) is 2-[(4-chlorophenyl)methyl]-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is CC(C)c1ccc(-c2csc3nc(Cc4ccc(Cl)cc4)[nH]c(=O)c23)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is SSSXNGDFYHWIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2OS/c1-13(2)15-5-7-16(8-6-15)18-12-27-22-20(18)21(26)24-19(25-22)11-14-3-9-17(23)10-4-14/h3-10,12-13H,11H2,1-2H3,(H,24,25,26).
What are the key properties of 2-[(4-chlorophenyl)methyl]-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(4-chlorophenyl)methyl]-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 394.93 g/mol, XLogP of 6.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 28890377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).