3-isoquinolin-4-yl-6-(2-methyl-3-pyridinyl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

C21H16N4O2S — CID 171902618

IUPAC3-isoquinolin-4-yl-6-(2-methyl-3-pyridinyl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCc1ncccc1C1=CC2NC(=O)N(c3cncc4ccccc34)C(=O)C2S1
InChIInChI=1S/C21H16N4O2S/c1-12-14(7-4-8-23-12)18-9-16-19(28-18)20(26)25(21(27)24-16)17-11-22-10-13-5-2-3-6-15(13)17/h2-11,16,19H,1H3,(H,24,27)
InChIKeyMGFDBKWHLFXLDV-UHFFFAOYSA-N
MW388.45 g/mol
LogP3.52
Rot. Bonds2

About 3-isoquinolin-4-yl-6-(2-methyl-3-pyridinyl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

3-isoquinolin-4-yl-6-(2-methyl-3-pyridinyl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171902618) has the molecular formula C21H16N4O2S and a molecular weight of 388.45 g/mol. Its IUPAC name is 3-isoquinolin-4-yl-6-(2-methyl-3-pyridinyl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-isoquinolin-4-yl-6-(2-methyl-3-pyridinyl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID171902618
Molecular FormulaC21H16N4O2S
Molecular Weight388.45 g/mol
Exact Mass388.10
IUPAC Name3-isoquinolin-4-yl-6-(2-methyl-3-pyridinyl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCc1ncccc1C1=CC2NC(=O)N(c3cncc4ccccc34)C(=O)C2S1
InChIInChI=1S/C21H16N4O2S/c1-12-14(7-4-8-23-12)18-9-16-19(28-18)20(26)25(21(27)24-16)17-11-22-10-13-5-2-3-6-15(13)17/h2-11,16,19H,1H3,(H,24,27)
InChIKeyMGFDBKWHLFXLDV-UHFFFAOYSA-N
XLogP3.52
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(2-chloro-4-methyl-3-pyridinyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171902878
6-(4-chloro-5-methoxy-2-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171903260
6-(2,4-dichloro-6-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171903265
6-(2-chlorophenyl)-3-(6-methylisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171902699
6-[2-chloro-5-methoxy-4-(trifluoromethyl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171903100
6-(4-fluoro-3-methoxyphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171903043
6-[2-chloro-6-(hydroxymethyl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171902823
6-[2-chloro-6-(8-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171902706
6-[2-chloro-6-(3-cyclopropyl-1-methylpyrazol-4-yl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171903094
6-[2-chloro-6-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171902868
6-(2-chlorophenyl)-3-[6-[(2-hydroxy-2-methylpropyl)amino]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171902977
6-(2-chlorophenyl)-3-(1-methylpyrazolo[3,4-c]pyridin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171903060

Frequently Asked Questions

What is the IUPAC name of 3-isoquinolin-4-yl-6-(2-methyl-3-pyridinyl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-isoquinolin-4-yl-6-(2-methyl-3-pyridinyl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171902618) is 3-isoquinolin-4-yl-6-(2-methyl-3-pyridinyl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-isoquinolin-4-yl-6-(2-methyl-3-pyridinyl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-isoquinolin-4-yl-6-(2-methyl-3-pyridinyl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is Cc1ncccc1C1=CC2NC(=O)N(c3cncc4ccccc34)C(=O)C2S1.
What is the InChIKey of 3-isoquinolin-4-yl-6-(2-methyl-3-pyridinyl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is MGFDBKWHLFXLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2S/c1-12-14(7-4-8-23-12)18-9-16-19(28-18)20(26)25(21(27)24-16)17-11-22-10-13-5-2-3-6-15(13)17/h2-11,16,19H,1H3,(H,24,27).
What are the key properties of 3-isoquinolin-4-yl-6-(2-methyl-3-pyridinyl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
3-isoquinolin-4-yl-6-(2-methyl-3-pyridinyl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 388.45 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isoquinolin-4-yl-6-(2-methyl-3-pyridinyl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171902618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).