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

C22H19ClN2O2S — CID 7699566

IUPAC3-[(4-chlorophenyl)methyl]-5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-one
SMILESCCOc1ccc(-c2c(C)sc3ncn(Cc4ccc(Cl)cc4)c(=O)c23)cc1
InChIInChI=1S/C22H19ClN2O2S/c1-3-27-18-10-6-16(7-11-18)19-14(2)28-21-20(19)22(26)25(13-24-21)12-15-4-8-17(23)9-5-15/h4-11,13H,3,12H2,1-2H3
InChIKeyWIHNXMGTZWJKMV-UHFFFAOYSA-N
MW410.93 g/mol
LogP5.53
Rot. Bonds5

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

3-[(4-chlorophenyl)methyl]-5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-one (PubChem CID 7699566) has the molecular formula C22H19ClN2O2S and a molecular weight of 410.93 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-one
PubChem CID7699566
Molecular FormulaC22H19ClN2O2S
Molecular Weight410.93 g/mol
Exact Mass410.09
IUPAC Name3-[(4-chlorophenyl)methyl]-5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-one
SMILESCCOc1ccc(-c2c(C)sc3ncn(Cc4ccc(Cl)cc4)c(=O)c23)cc1
InChIInChI=1S/C22H19ClN2O2S/c1-3-27-18-10-6-16(7-11-18)19-14(2)28-21-20(19)22(26)25(13-24-21)12-15-4-8-17(23)9-5-15/h4-11,13H,3,12H2,1-2H3
InChIKeyWIHNXMGTZWJKMV-UHFFFAOYSA-N
XLogP5.53
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.93
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzyl-5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-one
CID 1194097
ethyl 2-[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 7699556
propan-2-yl 3-[[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoate
CID 40842673
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-phenylacetamide
CID 40588513
3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 24596660
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
ethyl (2S)-2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 1092046
3-[(4-ethylphenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 734927
2-[5-(4-ethoxyphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3-methylphenyl)acetamide
CID 40824537

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-one (CID 7699566) is 3-[(4-chlorophenyl)methyl]-5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-one is CCOc1ccc(-c2c(C)sc3ncn(Cc4ccc(Cl)cc4)c(=O)c23)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is WIHNXMGTZWJKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O2S/c1-3-27-18-10-6-16(7-11-18)19-14(2)28-21-20(19)22(26)25(13-24-21)12-15-4-8-17(23)9-5-15/h4-11,13H,3,12H2,1-2H3.
What are the key properties of 3-[(4-chlorophenyl)methyl]-5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-one?
3-[(4-chlorophenyl)methyl]-5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 410.93 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7699566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).