6-(4-chloro-5-methoxy-2-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

C23H18ClN3O3S — CID 171903260

IUPAC6-(4-chloro-5-methoxy-2-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cc(C2=CC3NC(=O)N(c4cncc5ccccc45)C(=O)C3S2)c(C)cc1Cl
InChIInChI=1S/C23H18ClN3O3S/c1-12-7-16(24)19(30-2)8-15(12)20-9-17-21(31-20)22(28)27(23(29)26-17)18-11-25-10-13-5-3-4-6-14(13)18/h3-11,17,21H,1-2H3,(H,26,29)
InChIKeyJPEFGJNDTZGVIN-UHFFFAOYSA-N
MW451.94 g/mol
LogP4.79
Rot. Bonds3

About 6-(4-chloro-5-methoxy-2-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

6-(4-chloro-5-methoxy-2-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171903260) has the molecular formula C23H18ClN3O3S and a molecular weight of 451.94 g/mol. Its IUPAC name is 6-(4-chloro-5-methoxy-2-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(4-chloro-5-methoxy-2-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID171903260
Molecular FormulaC23H18ClN3O3S
Molecular Weight451.94 g/mol
Exact Mass451.08
IUPAC Name6-(4-chloro-5-methoxy-2-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cc(C2=CC3NC(=O)N(c4cncc5ccccc45)C(=O)C3S2)c(C)cc1Cl
InChIInChI=1S/C23H18ClN3O3S/c1-12-7-16(24)19(30-2)8-15(12)20-9-17-21(31-20)22(28)27(23(29)26-17)18-11-25-10-13-5-3-4-6-14(13)18/h3-11,17,21H,1-2H3,(H,26,29)
InChIKeyJPEFGJNDTZGVIN-UHFFFAOYSA-N
XLogP4.79
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.94
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-(4-chloro-5-methoxy-2-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

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-(2,4-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-methoxyphenyl)-3-(7-methoxyisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171903183
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-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-(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-(hydroxymethyl)phenyl]-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171902823
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
6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-7-methyl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171903530
6-(2-chlorophenyl)-3-(2-methoxy-1,6-naphthyridin-8-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171903029

Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-5-methoxy-2-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 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) is 6-(4-chloro-5-methoxy-2-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(4-chloro-5-methoxy-2-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(4-chloro-5-methoxy-2-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is COc1cc(C2=CC3NC(=O)N(c4cncc5ccccc45)C(=O)C3S2)c(C)cc1Cl.
What is the InChIKey of 6-(4-chloro-5-methoxy-2-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is JPEFGJNDTZGVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O3S/c1-12-7-16(24)19(30-2)8-15(12)20-9-17-21(31-20)22(28)27(23(29)26-17)18-11-25-10-13-5-3-4-6-14(13)18/h3-11,17,21H,1-2H3,(H,26,29).
What are the key properties of 6-(4-chloro-5-methoxy-2-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-(4-chloro-5-methoxy-2-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 451.94 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-5-methoxy-2-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171903260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).