1,3-dimethyl-7-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]purine-2,6-dione

C22H21N5O3S — CID 17471825

IUPAC1,3-dimethyl-7-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CC(=O)N2CCc3sccc3C2c2ccccc2)n(C)c1=O
InChIInChI=1S/C22H21N5O3S/c1-24-20-19(21(29)25(2)22(24)30)26(13-23-20)12-17(28)27-10-8-16-15(9-11-31-16)18(27)14-6-4-3-5-7-14/h3-7,9,11,13,18H,8,10,12H2,1-2H3
InChIKeyZYNRVSAQLAIZDB-UHFFFAOYSA-N
MW435.51 g/mol
LogP1.67
Rot. Bonds3

About 1,3-dimethyl-7-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]purine-2,6-dione

1,3-dimethyl-7-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]purine-2,6-dione (PubChem CID 17471825) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is 1,3-dimethyl-7-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]purine-2,6-dione
PubChem CID17471825
Molecular FormulaC22H21N5O3S
Molecular Weight435.51 g/mol
Exact Mass435.14
IUPAC Name1,3-dimethyl-7-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CC(=O)N2CCc3sccc3C2c2ccccc2)n(C)c1=O
InChIInChI=1S/C22H21N5O3S/c1-24-20-19(21(29)25(2)22(24)30)26(13-23-20)12-17(28)27-10-8-16-15(9-11-31-16)18(27)14-6-4-3-5-7-14/h3-7,9,11,13,18H,8,10,12H2,1-2H3
InChIKeyZYNRVSAQLAIZDB-UHFFFAOYSA-N
XLogP1.67
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1,3-dimethyl-7-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]purine-2,6-dione 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

7-[2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 40966495
6-fluoro-3-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]quinazolin-4-one
CID 46598306
4-methyl-3-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-thiazol-2-one
CID 17492440
7-[2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 121154453
2-(tert-butylamino)-1-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 7283208
3-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-thiazolidin-2-one
CID 18093681
1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylsulfanylethanone
CID 55429579
1-ethyl-3-[3-oxo-3-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propyl]benzimidazol-2-one
CID 33169449
1,3-dimethyl-7-[4-oxo-4-(2-phenylpyrrolidin-1-yl)butyl]purine-2,6-dione
CID 51318945
2-(4-methoxyphenoxy)-1-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 9451540
3-cyclopropyl-1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 157330054
4-oxo-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butanal
CID 87516306

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]purine-2,6-dione (CID 17471825) is 1,3-dimethyl-7-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]purine-2,6-dione is Cn1c(=O)c2c(ncn2CC(=O)N2CCc3sccc3C2c2ccccc2)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-7-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]purine-2,6-dione?
The InChIKey is ZYNRVSAQLAIZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S/c1-24-20-19(21(29)25(2)22(24)30)26(13-23-20)12-17(28)27-10-8-16-15(9-11-31-16)18(27)14-6-4-3-5-7-14/h3-7,9,11,13,18H,8,10,12H2,1-2H3.
What are the key properties of 1,3-dimethyl-7-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]purine-2,6-dione?
1,3-dimethyl-7-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]purine-2,6-dione has a molecular weight of 435.51 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]purine-2,6-dione is sourced from PubChem (CID 17471825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).