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

C22H21N3O2S2 — CID 126122429

IUPAC3-(4-methoxyphenyl)-5-methyl-6-propyl-2-pyridin-2-ylsulfanylthieno[2,3-d]pyrimidin-4-one
SMILESCCCc1sc2nc(Sc3ccccn3)n(-c3ccc(OC)cc3)c(=O)c2c1C
InChIInChI=1S/C22H21N3O2S2/c1-4-7-17-14(2)19-20(28-17)24-22(29-18-8-5-6-13-23-18)25(21(19)26)15-9-11-16(27-3)12-10-15/h5-6,8-13H,4,7H2,1-3H3
InChIKeyKREVEBXIZSQPIX-UHFFFAOYSA-N
MW423.56 g/mol
LogP5.26
Rot. Bonds6

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

3-(4-methoxyphenyl)-5-methyl-6-propyl-2-pyridin-2-ylsulfanylthieno[2,3-d]pyrimidin-4-one (PubChem CID 126122429) has the molecular formula C22H21N3O2S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-5-methyl-6-propyl-2-pyridin-2-ylsulfanylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-5-methyl-6-propyl-2-pyridin-2-ylsulfanylthieno[2,3-d]pyrimidin-4-one
PubChem CID126122429
Molecular FormulaC22H21N3O2S2
Molecular Weight423.56 g/mol
Exact Mass423.11
IUPAC Name3-(4-methoxyphenyl)-5-methyl-6-propyl-2-pyridin-2-ylsulfanylthieno[2,3-d]pyrimidin-4-one
SMILESCCCc1sc2nc(Sc3ccccn3)n(-c3ccc(OC)cc3)c(=O)c2c1C
InChIInChI=1S/C22H21N3O2S2/c1-4-7-17-14(2)19-20(28-17)24-22(29-18-8-5-6-13-23-18)25(21(19)26)15-9-11-16(27-3)12-10-15/h5-6,8-13H,4,7H2,1-3H3
InChIKeyKREVEBXIZSQPIX-UHFFFAOYSA-N
XLogP5.26
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-chlorophenyl)-5-methyl-6-propyl-2-pyridin-2-ylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 126126338
3-(3,4-dimethylphenyl)-5-methyl-6-propyl-2-pyridin-2-ylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 126117785
2-[3-(4-methoxyphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-phenylacetamide
CID 126122851
2-[(4-bromophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-5-methyl-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126119100
N-(4-methoxyphenyl)-2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 126120042
2-ethylsulfanyl-5-methyl-3-phenyl-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126125058
methyl 2-[3-(4-ethoxyphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 126122060
5-methyl-3-phenyl-6-propyl-2-propylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 126117036
2-[3-(4-ethoxyphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 126118726
3-(4-methoxyphenyl)-5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126128689
2-[3-(4-ethylphenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 126122463
ethyl 2-(5-methyl-4-oxo-3-phenyl-6-propylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
CID 1049903

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-5-methyl-6-propyl-2-pyridin-2-ylsulfanylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(4-methoxyphenyl)-5-methyl-6-propyl-2-pyridin-2-ylsulfanylthieno[2,3-d]pyrimidin-4-one (CID 126122429) is 3-(4-methoxyphenyl)-5-methyl-6-propyl-2-pyridin-2-ylsulfanylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-5-methyl-6-propyl-2-pyridin-2-ylsulfanylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(4-methoxyphenyl)-5-methyl-6-propyl-2-pyridin-2-ylsulfanylthieno[2,3-d]pyrimidin-4-one is CCCc1sc2nc(Sc3ccccn3)n(-c3ccc(OC)cc3)c(=O)c2c1C.
What is the InChIKey of 3-(4-methoxyphenyl)-5-methyl-6-propyl-2-pyridin-2-ylsulfanylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is KREVEBXIZSQPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S2/c1-4-7-17-14(2)19-20(28-17)24-22(29-18-8-5-6-13-23-18)25(21(19)26)15-9-11-16(27-3)12-10-15/h5-6,8-13H,4,7H2,1-3H3.
What are the key properties of 3-(4-methoxyphenyl)-5-methyl-6-propyl-2-pyridin-2-ylsulfanylthieno[2,3-d]pyrimidin-4-one?
3-(4-methoxyphenyl)-5-methyl-6-propyl-2-pyridin-2-ylsulfanylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 423.56 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-5-methyl-6-propyl-2-pyridin-2-ylsulfanylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 126122429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).