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

C21H18N2O3S — CID 1082777

IUPAC5-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2csc3ncn(-c4cccc(C)c4)c(=O)c23)cc1OC
InChIInChI=1S/C21H18N2O3S/c1-13-5-4-6-15(9-13)23-12-22-20-19(21(23)24)16(11-27-20)14-7-8-17(25-2)18(10-14)26-3/h4-12H,1-3H3
InChIKeyVFJUUVRTFYISJB-UHFFFAOYSA-N
MW378.45 g/mol
LogP4.44
Rot. Bonds4

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

5-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 1082777) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID1082777
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name5-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2csc3ncn(-c4cccc(C)c4)c(=O)c23)cc1OC
InChIInChI=1S/C21H18N2O3S/c1-13-5-4-6-15(9-13)23-12-22-20-19(21(23)24)16(11-27-20)14-7-8-17(25-2)18(10-14)26-3/h4-12H,1-3H3
InChIKeyVFJUUVRTFYISJB-UHFFFAOYSA-N
XLogP4.44
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one (CID 1082777) is 5-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one is COc1ccc(-c2csc3ncn(-c4cccc(C)c4)c(=O)c23)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is VFJUUVRTFYISJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-13-5-4-6-15(9-13)23-12-22-20-19(21(23)24)16(11-27-20)14-7-8-17(25-2)18(10-14)26-3/h4-12H,1-3H3.
What are the key properties of 5-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
5-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 378.45 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 1082777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).