3-benzyl-5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-one

C22H20N2O2S — CID 1194097

IUPAC3-benzyl-5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-one
SMILESCCOc1ccc(-c2c(C)sc3ncn(Cc4ccccc4)c(=O)c23)cc1
InChIInChI=1S/C22H20N2O2S/c1-3-26-18-11-9-17(10-12-18)19-15(2)27-21-20(19)22(25)24(14-23-21)13-16-7-5-4-6-8-16/h4-12,14H,3,13H2,1-2H3
InChIKeyVYRORPGJSIHQQO-UHFFFAOYSA-N
MW376.48 g/mol
LogP4.88
Rot. Bonds5

About 3-benzyl-5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-one

3-benzyl-5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-one (PubChem CID 1194097) has the molecular formula C22H20N2O2S and a molecular weight of 376.48 g/mol. Its IUPAC name is 3-benzyl-5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzyl-5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-one
PubChem CID1194097
Molecular FormulaC22H20N2O2S
Molecular Weight376.48 g/mol
Exact Mass376.12
IUPAC Name3-benzyl-5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-one
SMILESCCOc1ccc(-c2c(C)sc3ncn(Cc4ccccc4)c(=O)c23)cc1
InChIInChI=1S/C22H20N2O2S/c1-3-26-18-11-9-17(10-12-18)19-15(2)27-21-20(19)22(25)24(14-23-21)13-16-7-5-4-6-8-16/h4-12,14H,3,13H2,1-2H3
InChIKeyVYRORPGJSIHQQO-UHFFFAOYSA-N
XLogP4.88
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-chlorophenyl)methyl]-5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-one
CID 7699566
propan-2-yl 3-[[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate
CID 40842673
2-[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-phenylacetamide
CID 40588513
ethyl 2-[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 7699556
propan-2-yl 4-[(6-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-3-yl)methyl]benzoate
CID 1193234
2-[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methylphenyl)acetamide
CID 40825214
5-(4-ethoxyphenyl)-6-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidin-4-one
CID 1194099
2-[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(4-methylphenyl)acetamide
CID 40824567
2-[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-propan-2-ylphenyl)acetamide
CID 40824576
3-benzyl-5-(4-bromophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-one
CID 23411006
2-[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-methylphenyl)acetamide
CID 40824537
3-(2-hydroxy-3-phenylpropyl)-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 166190217

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-benzyl-5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-one (CID 1194097) is 3-benzyl-5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-benzyl-5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-benzyl-5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-one is CCOc1ccc(-c2c(C)sc3ncn(Cc4ccccc4)c(=O)c23)cc1.
What is the InChIKey of 3-benzyl-5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is VYRORPGJSIHQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2S/c1-3-26-18-11-9-17(10-12-18)19-15(2)27-21-20(19)22(25)24(14-23-21)13-16-7-5-4-6-8-16/h4-12,14H,3,13H2,1-2H3.
What are the key properties of 3-benzyl-5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-one?
3-benzyl-5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 376.48 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 1194097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).