6-(2-chloro-5-fluoro-4-methoxyphenyl)-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione

C22H13ClFN3O3S — CID 170772248

IUPAC6-(2-chloro-5-fluoro-4-methoxyphenyl)-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cc(Cl)c(-c2cc3[nH]c(=O)n(-c4cncc5ccccc45)c(=O)c3s2)cc1F
InChIInChI=1S/C22H13ClFN3O3S/c1-30-18-7-14(23)13(6-15(18)24)19-8-16-20(31-19)21(28)27(22(29)26-16)17-10-25-9-11-4-2-3-5-12(11)17/h2-10H,1H3,(H,26,29)
InChIKeyQCORXAZQBJIHEB-UHFFFAOYSA-N
MW453.88 g/mol
LogP4.76
Rot. Bonds3

About 6-(2-chloro-5-fluoro-4-methoxyphenyl)-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione

6-(2-chloro-5-fluoro-4-methoxyphenyl)-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 170772248) has the molecular formula C22H13ClFN3O3S and a molecular weight of 453.88 g/mol. Its IUPAC name is 6-(2-chloro-5-fluoro-4-methoxyphenyl)-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2-chloro-5-fluoro-4-methoxyphenyl)-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID170772248
Molecular FormulaC22H13ClFN3O3S
Molecular Weight453.88 g/mol
Exact Mass453.04
IUPAC Name6-(2-chloro-5-fluoro-4-methoxyphenyl)-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cc(Cl)c(-c2cc3[nH]c(=O)n(-c4cncc5ccccc45)c(=O)c3s2)cc1F
InChIInChI=1S/C22H13ClFN3O3S/c1-30-18-7-14(23)13(6-15(18)24)19-8-16-20(31-19)21(28)27(22(29)26-16)17-10-25-9-11-4-2-3-5-12(11)17/h2-10H,1H3,(H,26,29)
InChIKeyQCORXAZQBJIHEB-UHFFFAOYSA-N
XLogP4.76
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.88
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(2-chloro-5-fluoro-4-methoxyphenyl)-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

US20240116946, Example 482
CID 171903052
US20240116946, Example 725
CID 171903269
US20240116946, Example 1010
CID 171903526
US20240116946, Example 1049
CID 171903547
3-(6-chloro-3-pyridinyl)-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 153629068
6-(2-Chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-[(1-methyl-1,2,4-triazol-3-yl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 170772186
6-[2-chloro-5-(trifluoromethoxy)phenyl]-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 170772197
6-(4-fluoro-5-methoxy-2-methylphenyl)-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 170772199
6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[5-methyl-4-[(Z)-1-sulfanylprop-1-en-2-yl]-3-pyridinyl]-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 170772203
6-(2-chloro-5-methoxyphenyl)-3-(8-fluoroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 170772205
3-[6-(2-Chloro-4-fluoro-5-methoxyphenyl)-3-(5-cyclopropyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
CID 170772209
6-(2-Chloro-4-fluoro-5-methoxyphenyl)-3-isoquinolin-4-yl-1-(3-methylcyclobutyl)thieno[3,2-d]pyrimidine-2,4-dione
CID 170772214

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-5-fluoro-4-methoxyphenyl)-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(2-chloro-5-fluoro-4-methoxyphenyl)-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 170772248) is 6-(2-chloro-5-fluoro-4-methoxyphenyl)-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(2-chloro-5-fluoro-4-methoxyphenyl)-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(2-chloro-5-fluoro-4-methoxyphenyl)-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione is COc1cc(Cl)c(-c2cc3[nH]c(=O)n(-c4cncc5ccccc45)c(=O)c3s2)cc1F.
What is the InChIKey of 6-(2-chloro-5-fluoro-4-methoxyphenyl)-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is QCORXAZQBJIHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClFN3O3S/c1-30-18-7-14(23)13(6-15(18)24)19-8-16-20(31-19)21(28)27(22(29)26-16)17-10-25-9-11-4-2-3-5-12(11)17/h2-10H,1H3,(H,26,29).
What are the key properties of 6-(2-chloro-5-fluoro-4-methoxyphenyl)-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-(2-chloro-5-fluoro-4-methoxyphenyl)-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 453.88 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-5-fluoro-4-methoxyphenyl)-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 170772248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).