3-(4-chlorophenyl)-5-methyl-6-propyl-2-pyridin-2-ylsulfanylthieno[2,3-d]pyrimidin-4-one

C21H18ClN3OS2 — CID 126126338

IUPAC3-(4-chlorophenyl)-5-methyl-6-propyl-2-pyridin-2-ylsulfanylthieno[2,3-d]pyrimidin-4-one
SMILESCCCc1sc2nc(Sc3ccccn3)n(-c3ccc(Cl)cc3)c(=O)c2c1C
InChIInChI=1S/C21H18ClN3OS2/c1-3-6-16-13(2)18-19(27-16)24-21(28-17-7-4-5-12-23-17)25(20(18)26)15-10-8-14(22)9-11-15/h4-5,7-12H,3,6H2,1-2H3
InChIKeySHUOYLBTYLEHMU-UHFFFAOYSA-N
MW427.98 g/mol
LogP5.91
Rot. Bonds5

About 3-(4-chlorophenyl)-5-methyl-6-propyl-2-pyridin-2-ylsulfanylthieno[2,3-d]pyrimidin-4-one

3-(4-chlorophenyl)-5-methyl-6-propyl-2-pyridin-2-ylsulfanylthieno[2,3-d]pyrimidin-4-one (PubChem CID 126126338) has the molecular formula C21H18ClN3OS2 and a molecular weight of 427.98 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-methyl-6-propyl-2-pyridin-2-ylsulfanylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-methyl-6-propyl-2-pyridin-2-ylsulfanylthieno[2,3-d]pyrimidin-4-one
PubChem CID126126338
Molecular FormulaC21H18ClN3OS2
Molecular Weight427.98 g/mol
Exact Mass427.06
IUPAC Name3-(4-chlorophenyl)-5-methyl-6-propyl-2-pyridin-2-ylsulfanylthieno[2,3-d]pyrimidin-4-one
SMILESCCCc1sc2nc(Sc3ccccn3)n(-c3ccc(Cl)cc3)c(=O)c2c1C
InChIInChI=1S/C21H18ClN3OS2/c1-3-6-16-13(2)18-19(27-16)24-21(28-17-7-4-5-12-23-17)25(20(18)26)15-10-8-14(22)9-11-15/h4-5,7-12H,3,6H2,1-2H3
InChIKeySHUOYLBTYLEHMU-UHFFFAOYSA-N
XLogP5.91
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.98
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(4-chlorophenyl)-5-methyl-6-propyl-2-pyridin-2-ylsulfanylthieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

3-(4-methoxyphenyl)-5-methyl-6-propyl-2-pyridin-2-ylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 126122429
3-(3,4-dimethylphenyl)-5-methyl-6-propyl-2-pyridin-2-ylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 126117785
3-(4-chlorophenyl)-5-methyl-6-propyl-2-propylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 126126190
2-ethylsulfanyl-5-methyl-3-phenyl-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126125058
N-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126122487
5-methyl-3-phenyl-6-propyl-2-propylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 126117036
2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-ethylphenyl)acetamide
CID 126116828
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-(4-ethylphenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126118444
3-(4-ethylphenyl)-2-ethylsulfanyl-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126128852
3-(4-chlorophenyl)-2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126126890
N-(4-bromophenyl)-2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126124856
2-[3-(4-chlorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2,4-dichlorophenyl)acetamide
CID 126128663

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-methyl-6-propyl-2-pyridin-2-ylsulfanylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(4-chlorophenyl)-5-methyl-6-propyl-2-pyridin-2-ylsulfanylthieno[2,3-d]pyrimidin-4-one (CID 126126338) is 3-(4-chlorophenyl)-5-methyl-6-propyl-2-pyridin-2-ylsulfanylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-5-methyl-6-propyl-2-pyridin-2-ylsulfanylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-5-methyl-6-propyl-2-pyridin-2-ylsulfanylthieno[2,3-d]pyrimidin-4-one is CCCc1sc2nc(Sc3ccccn3)n(-c3ccc(Cl)cc3)c(=O)c2c1C.
What is the InChIKey of 3-(4-chlorophenyl)-5-methyl-6-propyl-2-pyridin-2-ylsulfanylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is SHUOYLBTYLEHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3OS2/c1-3-6-16-13(2)18-19(27-16)24-21(28-17-7-4-5-12-23-17)25(20(18)26)15-10-8-14(22)9-11-15/h4-5,7-12H,3,6H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-5-methyl-6-propyl-2-pyridin-2-ylsulfanylthieno[2,3-d]pyrimidin-4-one?
3-(4-chlorophenyl)-5-methyl-6-propyl-2-pyridin-2-ylsulfanylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 427.98 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-methyl-6-propyl-2-pyridin-2-ylsulfanylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 126126338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).