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

C23H17ClFN3O3S — CID 171903530

IUPAC6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-7-methyl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cc(C2=C(C)C3NC(=O)N(c4cncc5ccccc45)C(=O)C3S2)c(Cl)cc1F
InChIInChI=1S/C23H17ClFN3O3S/c1-11-19-21(32-20(11)14-7-18(31-2)16(25)8-15(14)24)22(29)28(23(30)27-19)17-10-26-9-12-5-3-4-6-13(12)17/h3-10,19,21H,1-2H3,(H,27,30)
InChIKeyIYKJELSFVAOXMZ-UHFFFAOYSA-N
MW469.93 g/mol
LogP5.01
Rot. Bonds3

About 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

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 (PubChem CID 171903530) has the molecular formula C23H17ClFN3O3S and a molecular weight of 469.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-7-methyl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID171903530
Molecular FormulaC23H17ClFN3O3S
Molecular Weight469.93 g/mol
Exact Mass469.07
IUPAC Name6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-7-methyl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cc(C2=C(C)C3NC(=O)N(c4cncc5ccccc45)C(=O)C3S2)c(Cl)cc1F
InChIInChI=1S/C23H17ClFN3O3S/c1-11-19-21(32-20(11)14-7-18(31-2)16(25)8-15(14)24)22(29)28(23(30)27-19)17-10-26-9-12-5-3-4-6-13(12)17/h3-10,19,21H,1-2H3,(H,27,30)
InChIKeyIYKJELSFVAOXMZ-UHFFFAOYSA-N
XLogP5.01
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.93
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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-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
7-(2-chloro-4-fluoro-5-methoxyphenyl)-6-fluoro-3-isoquinolin-4-yl-1H-quinazoline-2,4-dione
CID 170772818
7-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]thieno[3,2-c]pyridine-2-carbonitrile
CID 171903527
6-(2,4-dichloro-6-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171903265
2-[7-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetonitrile
CID 171903441
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
7-(6-chloro-2-fluoro-3-methoxyphenyl)-3-isoquinolin-4-yl-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 171902910
2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]acetonitrile
CID 170773071
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-4-fluoro-5-methoxyphenyl)-3-[2-(2-hydroxypropan-2-yl)-3-methylthieno[2,3-c]pyridin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171903219

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C2=C(C)C3NC(=O)N(c4cncc5ccccc45)C(=O)C3S2)c(Cl)cc1F.
What is the InChIKey of 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?
The InChIKey is IYKJELSFVAOXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN3O3S/c1-11-19-21(32-20(11)14-7-18(31-2)16(25)8-15(14)24)22(29)28(23(30)27-19)17-10-26-9-12-5-3-4-6-13(12)17/h3-10,19,21H,1-2H3,(H,27,30).
What are the key properties of 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?
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 has a molecular weight of 469.93 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171903530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).