2-[(Z)-1-chloro-2-(4-hydroxyphenyl)ethenyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

C22H17ClN2O2S — CID 135725651

IUPAC2-[(Z)-1-chloro-2-(4-hydroxyphenyl)ethenyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2c(C)sc3nc(/C(Cl)=C/c4ccc(O)cc4)[nH]c(=O)c23)cc1
InChIInChI=1S/C22H17ClN2O2S/c1-12-3-7-15(8-4-12)18-13(2)28-22-19(18)21(27)24-20(25-22)17(23)11-14-5-9-16(26)10-6-14/h3-11,26H,1-2H3,(H,24,25,27)/b17-11-
InChIKeyRRRKXJKJJPASPD-BOPFTXTBSA-N
MW408.91 g/mol
LogP5.71
Rot. Bonds3

About 2-[(Z)-1-chloro-2-(4-hydroxyphenyl)ethenyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

2-[(Z)-1-chloro-2-(4-hydroxyphenyl)ethenyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 135725651) has the molecular formula C22H17ClN2O2S and a molecular weight of 408.91 g/mol. Its IUPAC name is 2-[(Z)-1-chloro-2-(4-hydroxyphenyl)ethenyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(Z)-1-chloro-2-(4-hydroxyphenyl)ethenyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID135725651
Molecular FormulaC22H17ClN2O2S
Molecular Weight408.91 g/mol
Exact Mass408.07
IUPAC Name2-[(Z)-1-chloro-2-(4-hydroxyphenyl)ethenyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2c(C)sc3nc(/C(Cl)=C/c4ccc(O)cc4)[nH]c(=O)c23)cc1
InChIInChI=1S/C22H17ClN2O2S/c1-12-3-7-15(8-4-12)18-13(2)28-22-19(18)21(27)24-20(25-22)17(23)11-14-5-9-16(26)10-6-14/h3-11,26H,1-2H3,(H,24,25,27)/b17-11-
InChIKeyRRRKXJKJJPASPD-BOPFTXTBSA-N
XLogP5.71
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.91
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(Z)-1-chloro-2-(4-hydroxyphenyl)ethenyl]-6-methyl-5-(4-methylphenyl)-3H-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

2-[(Z)-1-chloro-2-(4-fluorophenyl)ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 18291154
2-[(Z)-1-chloro-2-(3-hydroxyphenyl)ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 6223658
2-[1-chloro-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 4831750
2-[1-chloro-2-[1-(2-chloroethyl)pyrazol-4-yl]ethenyl]-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 75978246
10-[(Z)-1-chloro-2-(4-hydroxyphenyl)ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 135809676
2-(hydroxymethyl)-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 167800748
2-[1-chloro-2-(5-methylthiophen-2-yl)ethenyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 4883022
6-methyl-5-(4-methylphenyl)-2-methylsulfonyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82321987
2-(2,6-difluorophenyl)-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28889437
2-[1-chloro-2-[4-(methylamino)-3-nitrophenyl]ethenyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 4795649
6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 1186407
2-[[bis(prop-2-enyl)amino]methyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 78822202

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-chloro-2-(4-hydroxyphenyl)ethenyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(Z)-1-chloro-2-(4-hydroxyphenyl)ethenyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 135725651) is 2-[(Z)-1-chloro-2-(4-hydroxyphenyl)ethenyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(Z)-1-chloro-2-(4-hydroxyphenyl)ethenyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(Z)-1-chloro-2-(4-hydroxyphenyl)ethenyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is Cc1ccc(-c2c(C)sc3nc(/C(Cl)=C/c4ccc(O)cc4)[nH]c(=O)c23)cc1.
What is the InChIKey of 2-[(Z)-1-chloro-2-(4-hydroxyphenyl)ethenyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is RRRKXJKJJPASPD-BOPFTXTBSA-N. The full InChI is InChI=1S/C22H17ClN2O2S/c1-12-3-7-15(8-4-12)18-13(2)28-22-19(18)21(27)24-20(25-22)17(23)11-14-5-9-16(26)10-6-14/h3-11,26H,1-2H3,(H,24,25,27)/b17-11-.
What are the key properties of 2-[(Z)-1-chloro-2-(4-hydroxyphenyl)ethenyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(Z)-1-chloro-2-(4-hydroxyphenyl)ethenyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 408.91 g/mol, XLogP of 5.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-chloro-2-(4-hydroxyphenyl)ethenyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135725651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).