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

C21H18N2O3S — CID 1082736

IUPAC5-(4-ethoxyphenyl)-3-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCCOc1ccc(-c2csc3ncn(-c4ccc(OC)cc4)c(=O)c23)cc1
InChIInChI=1S/C21H18N2O3S/c1-3-26-17-8-4-14(5-9-17)18-12-27-20-19(18)21(24)23(13-22-20)15-6-10-16(25-2)11-7-15/h4-13H,3H2,1-2H3
InChIKeyAOUXHAWIJPBGJT-UHFFFAOYSA-N
MW378.45 g/mol
LogP4.52
Rot. Bonds5

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

5-(4-ethoxyphenyl)-3-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 1082736) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is 5-(4-ethoxyphenyl)-3-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-ethoxyphenyl)-3-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID1082736
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name5-(4-ethoxyphenyl)-3-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCCOc1ccc(-c2csc3ncn(-c4ccc(OC)cc4)c(=O)c23)cc1
InChIInChI=1S/C21H18N2O3S/c1-3-26-17-8-4-14(5-9-17)18-12-27-20-19(18)21(24)23(13-22-20)15-6-10-16(25-2)11-7-15/h4-13H,3H2,1-2H3
InChIKeyAOUXHAWIJPBGJT-UHFFFAOYSA-N
XLogP4.52
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxyphenyl)-3-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-ethoxyphenyl)-3-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one (CID 1082736) is 5-(4-ethoxyphenyl)-3-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-ethoxyphenyl)-3-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-ethoxyphenyl)-3-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one is CCOc1ccc(-c2csc3ncn(-c4ccc(OC)cc4)c(=O)c23)cc1.
What is the InChIKey of 5-(4-ethoxyphenyl)-3-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is AOUXHAWIJPBGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-3-26-17-8-4-14(5-9-17)18-12-27-20-19(18)21(24)23(13-22-20)15-6-10-16(25-2)11-7-15/h4-13H,3H2,1-2H3.
What are the key properties of 5-(4-ethoxyphenyl)-3-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one?
5-(4-ethoxyphenyl)-3-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 378.45 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxyphenyl)-3-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 1082736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).