3-[(4-chlorophenyl)methyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one

C21H17ClN2OS — CID 7673676

IUPAC3-[(4-chlorophenyl)methyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCCc1ccc(-c2csc3ncn(Cc4ccc(Cl)cc4)c(=O)c23)cc1
InChIInChI=1S/C21H17ClN2OS/c1-2-14-3-7-16(8-4-14)18-12-26-20-19(18)21(25)24(13-23-20)11-15-5-9-17(22)10-6-15/h3-10,12-13H,2,11H2,1H3
InChIKeyCYZOUUHVURHPRE-UHFFFAOYSA-N
MW380.90 g/mol
LogP5.39
Rot. Bonds4

About 3-[(4-chlorophenyl)methyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one

3-[(4-chlorophenyl)methyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 7673676) has the molecular formula C21H17ClN2OS and a molecular weight of 380.90 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID7673676
Molecular FormulaC21H17ClN2OS
Molecular Weight380.90 g/mol
Exact Mass380.08
IUPAC Name3-[(4-chlorophenyl)methyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCCc1ccc(-c2csc3ncn(Cc4ccc(Cl)cc4)c(=O)c23)cc1
InChIInChI=1S/C21H17ClN2OS/c1-2-14-3-7-16(8-4-14)18-12-26-20-19(18)21(25)24(13-23-20)11-15-5-9-17(22)10-6-15/h3-10,12-13H,2,11H2,1H3
InChIKeyCYZOUUHVURHPRE-UHFFFAOYSA-N
XLogP5.39
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.90
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzyl-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 724930
3-[(3-chlorophenyl)methyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 7673679
5-(4-chlorophenyl)-3-[(4-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 1191816
5-(4-methylphenyl)-3-[(4-propan-2-ylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 7629248
3-[[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid
CID 7729554
N-(3,5-dichlorophenyl)-2-[5-(4-ethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 40874829
5-(4-chlorophenyl)-3-(2-propan-2-yloxyethyl)thieno[2,3-d]pyrimidin-4-one
CID 24674180
5-(4-chlorophenyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 18099654
5-(4-ethylphenyl)-3-phenacylthieno[2,3-d]pyrimidin-4-one
CID 7708377
5-(4-chlorophenyl)-3-methylthieno[2,3-d]pyrimidin-4-one
CID 732028
3-[2-(4-bromophenyl)-2-oxoethyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 20999101
3-[(2,4-dichlorophenyl)methyl]-5-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-one
CID 2792202

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one (CID 7673676) is 3-[(4-chlorophenyl)methyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one is CCc1ccc(-c2csc3ncn(Cc4ccc(Cl)cc4)c(=O)c23)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is CYZOUUHVURHPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2OS/c1-2-14-3-7-16(8-4-14)18-12-26-20-19(18)21(25)24(13-23-20)11-15-5-9-17(22)10-6-15/h3-10,12-13H,2,11H2,1H3.
What are the key properties of 3-[(4-chlorophenyl)methyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one?
3-[(4-chlorophenyl)methyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 380.90 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7673676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).