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

C21H18N2O4S — CID 1082773

IUPAC5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-n2cnc3scc(-c4ccc(OC)c(OC)c4)c3c2=O)cc1
InChIInChI=1S/C21H18N2O4S/c1-25-15-7-5-14(6-8-15)23-12-22-20-19(21(23)24)16(11-28-20)13-4-9-17(26-2)18(10-13)27-3/h4-12H,1-3H3
InChIKeyCMFBVNRYYNSJTI-UHFFFAOYSA-N
MW394.45 g/mol
LogP4.14
Rot. Bonds5

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

5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 1082773) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID1082773
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC Name5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-n2cnc3scc(-c4ccc(OC)c(OC)c4)c3c2=O)cc1
InChIInChI=1S/C21H18N2O4S/c1-25-15-7-5-14(6-8-15)23-12-22-20-19(21(23)24)16(11-28-20)13-4-9-17(26-2)18(10-13)27-3/h4-12H,1-3H3
InChIKeyCMFBVNRYYNSJTI-UHFFFAOYSA-N
XLogP4.14
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one (CID 1082773) is 5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one is COc1ccc(-n2cnc3scc(-c4ccc(OC)c(OC)c4)c3c2=O)cc1.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is CMFBVNRYYNSJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S/c1-25-15-7-5-14(6-8-15)23-12-22-20-19(21(23)24)16(11-28-20)13-4-9-17(26-2)18(10-13)27-3/h4-12H,1-3H3.
What are the key properties of 5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one?
5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 394.45 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 1082773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).