3-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one

C25H21N3O3S2 — CID 24576641

IUPAC3-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2nc(Cn3cnc4scc(-c5ccc(C)cc5)c4c3=O)cs2)cc1OC
InChIInChI=1S/C25H21N3O3S2/c1-15-4-6-16(7-5-15)19-13-33-24-22(19)25(29)28(14-26-24)11-18-12-32-23(27-18)17-8-9-20(30-2)21(10-17)31-3/h4-10,12-14H,11H2,1-3H3
InChIKeyPBSIETISPMQKQZ-UHFFFAOYSA-N
MW475.60 g/mol
LogP5.62
Rot. Bonds6

About 3-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one

3-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 24576641) has the molecular formula C25H21N3O3S2 and a molecular weight of 475.60 g/mol. Its IUPAC name is 3-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID24576641
Molecular FormulaC25H21N3O3S2
Molecular Weight475.60 g/mol
Exact Mass475.10
IUPAC Name3-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2nc(Cn3cnc4scc(-c5ccc(C)cc5)c4c3=O)cs2)cc1OC
InChIInChI=1S/C25H21N3O3S2/c1-15-4-6-16(7-5-15)19-13-33-24-22(19)25(29)28(14-26-24)11-18-12-32-23(27-18)17-8-9-20(30-2)21(10-17)31-3/h4-10,12-14H,11H2,1-3H3
InChIKeyPBSIETISPMQKQZ-UHFFFAOYSA-N
XLogP5.62
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.60
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-chloro-3-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]quinazolin-4-one
CID 24578370
2-[5-(3,4-dimethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 40883355
5-(4-methoxyphenyl)-3-[(2-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 992638
5-(3,4-dimethylphenyl)-3-[(4-methoxyphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 16578954
3-[(5-acetyl-2-methoxyphenyl)methyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 7595330
5-(4-methylphenyl)-3-propylthieno[2,3-d]pyrimidin-4-one
CID 709146
5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one
CID 1082773
5-(3,4-dimethoxyphenyl)-3-pyrrol-1-ylthieno[2,3-d]pyrimidin-4-one
CID 5065326
3-[(2,6-dichlorophenyl)methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 7629149
5-(3,4-dimethylphenyl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thieno[2,3-d]pyrimidin-4-one
CID 17494379
4-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-3-pyrimidin-2-yl-1,2,4-oxadiazol-5-one
CID 60613931
5-(3,4-dimethylphenyl)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 24571872

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one (CID 24576641) is 3-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one is COc1ccc(-c2nc(Cn3cnc4scc(-c5ccc(C)cc5)c4c3=O)cs2)cc1OC.
What is the InChIKey of 3-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is PBSIETISPMQKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3S2/c1-15-4-6-16(7-5-15)19-13-33-24-22(19)25(29)28(14-26-24)11-18-12-32-23(27-18)17-8-9-20(30-2)21(10-17)31-3/h4-10,12-14H,11H2,1-3H3.
What are the key properties of 3-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
3-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 475.60 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 24576641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).