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

C22H20N2O4S — CID 1082752

IUPAC5-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCCOc1ccc(-n2cnc3scc(-c4ccc(OC)c(OC)c4)c3c2=O)cc1
InChIInChI=1S/C22H20N2O4S/c1-4-28-16-8-6-15(7-9-16)24-13-23-21-20(22(24)25)17(12-29-21)14-5-10-18(26-2)19(11-14)27-3/h5-13H,4H2,1-3H3
InChIKeyWBULLTREOWGOIJ-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.53
Rot. Bonds6

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

5-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 1082752) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID1082752
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Name5-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCCOc1ccc(-n2cnc3scc(-c4ccc(OC)c(OC)c4)c3c2=O)cc1
InChIInChI=1S/C22H20N2O4S/c1-4-28-16-8-6-15(7-9-16)24-13-23-21-20(22(24)25)17(12-29-21)14-5-10-18(26-2)19(11-14)27-3/h5-13H,4H2,1-3H3
InChIKeyWBULLTREOWGOIJ-UHFFFAOYSA-N
XLogP4.53
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.53
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-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-one (CID 1082752) is 5-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-one is CCOc1ccc(-n2cnc3scc(-c4ccc(OC)c(OC)c4)c3c2=O)cc1.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is WBULLTREOWGOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-4-28-16-8-6-15(7-9-16)24-13-23-21-20(22(24)25)17(12-29-21)14-5-10-18(26-2)19(11-14)27-3/h5-13H,4H2,1-3H3.
What are the key properties of 5-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-one?
5-(3,4-dimethoxyphenyl)-3-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 408.48 g/mol, XLogP of 4.53, 6 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-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 1082752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).