5-(4-chlorophenyl)-3-(2-propan-2-yloxyethyl)thieno[2,3-d]pyrimidin-4-one

C17H17ClN2O2S — CID 24674180

IUPAC5-(4-chlorophenyl)-3-(2-propan-2-yloxyethyl)thieno[2,3-d]pyrimidin-4-one
SMILESCC(C)OCCn1cnc2scc(-c3ccc(Cl)cc3)c2c1=O
InChIInChI=1S/C17H17ClN2O2S/c1-11(2)22-8-7-20-10-19-16-15(17(20)21)14(9-23-16)12-3-5-13(18)6-4-12/h3-6,9-11H,7-8H2,1-2H3
InChIKeyYRKLNMGJFRFYHW-UHFFFAOYSA-N
MW348.86 g/mol
LogP4.20
Rot. Bonds5

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

5-(4-chlorophenyl)-3-(2-propan-2-yloxyethyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 24674180) has the molecular formula C17H17ClN2O2S and a molecular weight of 348.86 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-(2-propan-2-yloxyethyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-(2-propan-2-yloxyethyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID24674180
Molecular FormulaC17H17ClN2O2S
Molecular Weight348.86 g/mol
Exact Mass348.07
IUPAC Name5-(4-chlorophenyl)-3-(2-propan-2-yloxyethyl)thieno[2,3-d]pyrimidin-4-one
SMILESCC(C)OCCn1cnc2scc(-c3ccc(Cl)cc3)c2c1=O
InChIInChI=1S/C17H17ClN2O2S/c1-11(2)22-8-7-20-10-19-16-15(17(20)21)14(9-23-16)12-3-5-13(18)6-4-12/h3-6,9-11H,7-8H2,1-2H3
InChIKeyYRKLNMGJFRFYHW-UHFFFAOYSA-N
XLogP4.20
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.86
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-chlorophenyl)methyl]-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 7673676
5-(4-chlorophenyl)-3-methylthieno[2,3-d]pyrimidin-4-one
CID 732028
5-(4-methylphenyl)-3-[(4-propan-2-ylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 7629248
5-(4-methylphenyl)-3-propylthieno[2,3-d]pyrimidin-4-one
CID 709146
(2S)-2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]butanoate
CID 6922238
5-(4-chlorophenyl)-3-[(3-methyl-1,2-oxazol-5-yl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 18099654
3-[(2,4-dichlorophenyl)methyl]-5-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-one
CID 2792202
5-(4-chlorophenyl)-3-[(4-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 1191816
2-ethoxyethyl 2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 4998804
3-[(2,4-dichlorophenyl)methyl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-one
CID 7629258
5-(4-fluorophenyl)-3-[2-(4-methoxyphenoxy)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 7629324
propan-2-yl 2-[4-oxo-5-(4-propan-2-ylphenyl)thieno[2,3-d]pyrimidin-3-yl]acetate
CID 1404740

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-(2-propan-2-yloxyethyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-chlorophenyl)-3-(2-propan-2-yloxyethyl)thieno[2,3-d]pyrimidin-4-one (CID 24674180) is 5-(4-chlorophenyl)-3-(2-propan-2-yloxyethyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-chlorophenyl)-3-(2-propan-2-yloxyethyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-chlorophenyl)-3-(2-propan-2-yloxyethyl)thieno[2,3-d]pyrimidin-4-one is CC(C)OCCn1cnc2scc(-c3ccc(Cl)cc3)c2c1=O.
What is the InChIKey of 5-(4-chlorophenyl)-3-(2-propan-2-yloxyethyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is YRKLNMGJFRFYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O2S/c1-11(2)22-8-7-20-10-19-16-15(17(20)21)14(9-23-16)12-3-5-13(18)6-4-12/h3-6,9-11H,7-8H2,1-2H3.
What are the key properties of 5-(4-chlorophenyl)-3-(2-propan-2-yloxyethyl)thieno[2,3-d]pyrimidin-4-one?
5-(4-chlorophenyl)-3-(2-propan-2-yloxyethyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 348.86 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-(2-propan-2-yloxyethyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 24674180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).