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

C22H15Cl2N3O2S — CID 171903265

IUPAC6-(2,4-dichloro-6-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCc1cc(Cl)cc(Cl)c1C1=CC2NC(=O)N(c3cncc4ccccc34)C(=O)C2S1
InChIInChI=1S/C22H15Cl2N3O2S/c1-11-6-13(23)7-15(24)19(11)18-8-16-20(30-18)21(28)27(22(29)26-16)17-10-25-9-12-4-2-3-5-14(12)17/h2-10,16,20H,1H3,(H,26,29)
InChIKeyRWJBOIZKNONVRP-UHFFFAOYSA-N
MW456.35 g/mol
LogP5.43
Rot. Bonds2

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

6-(2,4-dichloro-6-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171903265) has the molecular formula C22H15Cl2N3O2S and a molecular weight of 456.35 g/mol. Its IUPAC name is 6-(2,4-dichloro-6-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2,4-dichloro-6-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID171903265
Molecular FormulaC22H15Cl2N3O2S
Molecular Weight456.35 g/mol
Exact Mass455.03
IUPAC Name6-(2,4-dichloro-6-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCc1cc(Cl)cc(Cl)c1C1=CC2NC(=O)N(c3cncc4ccccc34)C(=O)C2S1
InChIInChI=1S/C22H15Cl2N3O2S/c1-11-6-13(23)7-15(24)19(11)18-8-16-20(30-18)21(28)27(22(29)26-16)17-10-25-9-12-4-2-3-5-14(12)17/h2-10,16,20H,1H3,(H,26,29)
InChIKeyRWJBOIZKNONVRP-UHFFFAOYSA-N
XLogP5.43
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.35
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-[2-chloro-6-(hydroxymethyl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171902823
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-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-chlorophenyl)-3-(6-methylisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171902699
6-(4-fluoro-3-methoxyphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171903043
3-isoquinolin-4-yl-6-(2-methyl-3-pyridinyl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171902618
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-[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-chloro-5-methoxyphenyl)-3-(7-methoxyisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171903183
6-(2-chlorophenyl)-3-[6-(3-methoxyazetidin-1-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171902987

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dichloro-6-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(2,4-dichloro-6-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171903265) is 6-(2,4-dichloro-6-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(2,4-dichloro-6-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(2,4-dichloro-6-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is Cc1cc(Cl)cc(Cl)c1C1=CC2NC(=O)N(c3cncc4ccccc34)C(=O)C2S1.
What is the InChIKey of 6-(2,4-dichloro-6-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is RWJBOIZKNONVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2N3O2S/c1-11-6-13(23)7-15(24)19(11)18-8-16-20(30-18)21(28)27(22(29)26-16)17-10-25-9-12-4-2-3-5-14(12)17/h2-10,16,20H,1H3,(H,26,29).
What are the key properties of 6-(2,4-dichloro-6-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-(2,4-dichloro-6-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 456.35 g/mol, XLogP of 5.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dichloro-6-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171903265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).