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

C22H19ClN2O3S — CID 28889882

IUPAC5-(4-chlorophenyl)-2-[(3,4-dimethoxyphenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(Cc2nc3sc(C)c(-c4ccc(Cl)cc4)c3c(=O)[nH]2)cc1OC
InChIInChI=1S/C22H19ClN2O3S/c1-12-19(14-5-7-15(23)8-6-14)20-21(26)24-18(25-22(20)29-12)11-13-4-9-16(27-2)17(10-13)28-3/h4-10H,11H2,1-3H3,(H,24,25,26)
InChIKeyPLOQKMANGIFHDU-UHFFFAOYSA-N
MW426.93 g/mol
LogP5.22
Rot. Bonds5

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

5-(4-chlorophenyl)-2-[(3,4-dimethoxyphenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 28889882) has the molecular formula C22H19ClN2O3S and a molecular weight of 426.93 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[(3,4-dimethoxyphenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[(3,4-dimethoxyphenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID28889882
Molecular FormulaC22H19ClN2O3S
Molecular Weight426.93 g/mol
Exact Mass426.08
IUPAC Name5-(4-chlorophenyl)-2-[(3,4-dimethoxyphenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(Cc2nc3sc(C)c(-c4ccc(Cl)cc4)c3c(=O)[nH]2)cc1OC
InChIInChI=1S/C22H19ClN2O3S/c1-12-19(14-5-7-15(23)8-6-14)20-21(26)24-18(25-22(20)29-12)11-13-4-9-16(27-2)17(10-13)28-3/h4-10H,11H2,1-3H3,(H,24,25,26)
InChIKeyPLOQKMANGIFHDU-UHFFFAOYSA-N
XLogP5.22
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.93
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-chlorophenyl)methyl]-5-(2-methoxy-5-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890432
5-(4-chloro-3-methylphenyl)-2-[(4-chlorophenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890403
2-[(2,4-dichlorophenyl)methyl]-5-(4-methoxy-3-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868669
5-(3,4-dichlorophenyl)-2-[(2-methoxyphenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890227
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
2-[(2-fluorophenyl)methyl]-5-(4-methoxy-3-methylphenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28889797
2-[(4-chlorophenyl)methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890246
2-[(3,4-dimethoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28889894
5-(4-fluorophenyl)-2-[(3-fluorophenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 52553850
10-[(3,4-dimethoxyphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2411459
5-(4-bromophenyl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 28889846
5-(4-tert-butylphenyl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890007

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[(3,4-dimethoxyphenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-chlorophenyl)-2-[(3,4-dimethoxyphenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 28889882) is 5-(4-chlorophenyl)-2-[(3,4-dimethoxyphenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-chlorophenyl)-2-[(3,4-dimethoxyphenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-chlorophenyl)-2-[(3,4-dimethoxyphenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one is COc1ccc(Cc2nc3sc(C)c(-c4ccc(Cl)cc4)c3c(=O)[nH]2)cc1OC.
What is the InChIKey of 5-(4-chlorophenyl)-2-[(3,4-dimethoxyphenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is PLOQKMANGIFHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O3S/c1-12-19(14-5-7-15(23)8-6-14)20-21(26)24-18(25-22(20)29-12)11-13-4-9-16(27-2)17(10-13)28-3/h4-10H,11H2,1-3H3,(H,24,25,26).
What are the key properties of 5-(4-chlorophenyl)-2-[(3,4-dimethoxyphenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one?
5-(4-chlorophenyl)-2-[(3,4-dimethoxyphenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 426.93 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[(3,4-dimethoxyphenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 28889882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).