3-(4-methoxyphenyl)-5,6-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylthieno[2,3-d]pyrimidin-4-one

C22H25N3O3S2 — CID 126222348

IUPAC3-(4-methoxyphenyl)-5,6-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylthieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-n2c(SCC(=O)N3CCCCC3)nc3sc(C)c(C)c3c2=O)cc1
InChIInChI=1S/C22H25N3O3S2/c1-14-15(2)30-20-19(14)21(27)25(16-7-9-17(28-3)10-8-16)22(23-20)29-13-18(26)24-11-5-4-6-12-24/h7-10H,4-6,11-13H2,1-3H3
InChIKeyIDUARVXDFLGMTK-UHFFFAOYSA-N
MW443.59 g/mol
LogP4.18
Rot. Bonds5

About 3-(4-methoxyphenyl)-5,6-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylthieno[2,3-d]pyrimidin-4-one

3-(4-methoxyphenyl)-5,6-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylthieno[2,3-d]pyrimidin-4-one (PubChem CID 126222348) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-5,6-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-5,6-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylthieno[2,3-d]pyrimidin-4-one
PubChem CID126222348
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC Name3-(4-methoxyphenyl)-5,6-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylthieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-n2c(SCC(=O)N3CCCCC3)nc3sc(C)c(C)c3c2=O)cc1
InChIInChI=1S/C22H25N3O3S2/c1-14-15(2)30-20-19(14)21(27)25(16-7-9-17(28-3)10-8-16)22(23-20)29-13-18(26)24-11-5-4-6-12-24/h7-10H,4-6,11-13H2,1-3H3
InChIKeyIDUARVXDFLGMTK-UHFFFAOYSA-N
XLogP4.18
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-ethylphenyl)-5,6-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[2,3-d]pyrimidin-4-one
CID 1021194
3-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2680466
3-(4-methoxyphenyl)-5,6-dimethyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 1156299
3-(4-methoxyphenyl)-5,6-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)thieno[2,3-d]pyrimidin-4-one
CID 1170085
3-(4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[3,2-d]pyrimidin-4-one
CID 4986596
1-(azocan-1-yl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 51145499
2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 40656149
3-(4-chlorophenyl)-5,6-dimethyl-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 42985401
6-bromo-3-(4-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
CID 6456841
2-[3-(4-methoxyphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methyl-4-nitrophenyl)acetamide
CID 3138503
2-[5,6-dimethyl-3-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 126210030
2-[3-(4-ethylphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 1021192

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-5,6-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(4-methoxyphenyl)-5,6-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylthieno[2,3-d]pyrimidin-4-one (CID 126222348) is 3-(4-methoxyphenyl)-5,6-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-5,6-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(4-methoxyphenyl)-5,6-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylthieno[2,3-d]pyrimidin-4-one is COc1ccc(-n2c(SCC(=O)N3CCCCC3)nc3sc(C)c(C)c3c2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-5,6-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is IDUARVXDFLGMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-14-15(2)30-20-19(14)21(27)25(16-7-9-17(28-3)10-8-16)22(23-20)29-13-18(26)24-11-5-4-6-12-24/h7-10H,4-6,11-13H2,1-3H3.
What are the key properties of 3-(4-methoxyphenyl)-5,6-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylthieno[2,3-d]pyrimidin-4-one?
3-(4-methoxyphenyl)-5,6-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 443.59 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-5,6-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 126222348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).