5,6-dimethyl-3-phenyl-2-(2-piperidin-1-ium-1-ylethylsulfanyl)thieno[2,3-d]pyrimidin-4-one

C21H26N3OS2+ — CID 7452853

IUPAC5,6-dimethyl-3-phenyl-2-(2-piperidin-1-ium-1-ylethylsulfanyl)thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SCC[NH+]3CCCCC3)n(-c3ccccc3)c(=O)c2c1C
InChIInChI=1S/C21H25N3OS2/c1-15-16(2)27-19-18(15)20(25)24(17-9-5-3-6-10-17)21(22-19)26-14-13-23-11-7-4-8-12-23/h3,5-6,9-10H,4,7-8,11-14H2,1-2H3/p+1
InChIKeyCOQZRBMZURGOEZ-UHFFFAOYSA-O
MW400.59 g/mol
LogP3.22
Rot. Bonds5

About 5,6-dimethyl-3-phenyl-2-(2-piperidin-1-ium-1-ylethylsulfanyl)thieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-3-phenyl-2-(2-piperidin-1-ium-1-ylethylsulfanyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 7452853) has the molecular formula C21H26N3OS2+ and a molecular weight of 400.59 g/mol. Its IUPAC name is 5,6-dimethyl-3-phenyl-2-(2-piperidin-1-ium-1-ylethylsulfanyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-3-phenyl-2-(2-piperidin-1-ium-1-ylethylsulfanyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID7452853
Molecular FormulaC21H26N3OS2+
Molecular Weight400.59 g/mol
Exact Mass400.15
IUPAC Name5,6-dimethyl-3-phenyl-2-(2-piperidin-1-ium-1-ylethylsulfanyl)thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(SCC[NH+]3CCCCC3)n(-c3ccccc3)c(=O)c2c1C
InChIInChI=1S/C21H25N3OS2/c1-15-16(2)27-19-18(15)20(25)24(17-9-5-3-6-10-17)21(22-19)26-14-13-23-11-7-4-8-12-23/h3,5-6,9-10H,4,7-8,11-14H2,1-2H3/p+1
InChIKeyCOQZRBMZURGOEZ-UHFFFAOYSA-O
XLogP3.22
TPSA39.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5,6-dimethyl-3-phenyl-2-(2-piperidin-1-ium-1-ylethylsulfanyl)thieno[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,6-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 1170083
N-[(2R)-butan-2-yl]-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2589708
N-(2,6-difluorophenyl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 4785869
5-methyl-3-phenyl-6-propyl-2-propylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 126117036
N-(4-chlorophenyl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 989668
5,6-dimethyl-3-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 2295464
2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 40903383
3-(4-methoxyphenyl)-5,6-dimethyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 1156299
3-(4-methoxyphenyl)-5,6-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylthieno[2,3-d]pyrimidin-4-one
CID 126222348
2-ethylsulfanyl-5-methyl-3-phenyl-6-propylthieno[2,3-d]pyrimidin-4-one
CID 126125058
2-[2-(dimethylamino)ethylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 134066070
methyl 4-[[2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 39922147

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-phenyl-2-(2-piperidin-1-ium-1-ylethylsulfanyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-3-phenyl-2-(2-piperidin-1-ium-1-ylethylsulfanyl)thieno[2,3-d]pyrimidin-4-one (CID 7452853) is 5,6-dimethyl-3-phenyl-2-(2-piperidin-1-ium-1-ylethylsulfanyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-3-phenyl-2-(2-piperidin-1-ium-1-ylethylsulfanyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-3-phenyl-2-(2-piperidin-1-ium-1-ylethylsulfanyl)thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(SCC[NH+]3CCCCC3)n(-c3ccccc3)c(=O)c2c1C.
What is the InChIKey of 5,6-dimethyl-3-phenyl-2-(2-piperidin-1-ium-1-ylethylsulfanyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is COQZRBMZURGOEZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N3OS2/c1-15-16(2)27-19-18(15)20(25)24(17-9-5-3-6-10-17)21(22-19)26-14-13-23-11-7-4-8-12-23/h3,5-6,9-10H,4,7-8,11-14H2,1-2H3/p+1.
What are the key properties of 5,6-dimethyl-3-phenyl-2-(2-piperidin-1-ium-1-ylethylsulfanyl)thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-3-phenyl-2-(2-piperidin-1-ium-1-ylethylsulfanyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 400.59 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-phenyl-2-(2-piperidin-1-ium-1-ylethylsulfanyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7452853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).