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

C23H16FN3O3S — CID 170772199

IUPAC6-(4-fluoro-5-methoxy-2-methylphenyl)-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cc(-c2cc3[nH]c(=O)n(-c4cncc5ccccc45)c(=O)c3s2)c(C)cc1F
InChIInChI=1S/C23H16FN3O3S/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/h3-11H,1-2H3,(H,26,29)
InChIKeyOGYUVXYWRYPVFW-UHFFFAOYSA-N
MW433.46 g/mol
LogP4.41
Rot. Bonds3

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

6-(4-fluoro-5-methoxy-2-methylphenyl)-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 170772199) has the molecular formula C23H16FN3O3S and a molecular weight of 433.46 g/mol. Its IUPAC name is 6-(4-fluoro-5-methoxy-2-methylphenyl)-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(4-fluoro-5-methoxy-2-methylphenyl)-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID170772199
Molecular FormulaC23H16FN3O3S
Molecular Weight433.46 g/mol
Exact Mass433.09
IUPAC Name6-(4-fluoro-5-methoxy-2-methylphenyl)-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cc(-c2cc3[nH]c(=O)n(-c4cncc5ccccc45)c(=O)c3s2)c(C)cc1F
InChIInChI=1S/C23H16FN3O3S/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/h3-11H,1-2H3,(H,26,29)
InChIKeyOGYUVXYWRYPVFW-UHFFFAOYSA-N
XLogP4.41
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

A-131701
CID 10527469
1-[4-[1-[(2,6-Difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxy-3-pyridinyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
CID 10371708
2-[2-(6-Methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]isoindol-2-yl)-ethyl]-4H-9-thia-2,4,6-triaza-fluorene-1,3-dione
CID 9955302
5-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-8-thia-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
CID 10411384
6-Methoxy-2-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]isoindol-2-yl)-ethyl]-4H-9-thia-2,4,5-triaza-fluorene-1,3-dione
CID 10552656
8-Methoxy-2-[2-(6-methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]isoindol-2-yl)-ethyl]-4H-9-thia-2,4,5-triaza-fluorene-1,3-dione
CID 10648335
7-[2-(6-Methoxy-1,3,3a,4,5,9b-hexahydro-benzo[e]isoindol-2-yl)-ethyl]-5H-9-thia-1,5,7-triaza-fluorene-6,8-dione
CID 10718317
US20240116946, Example 469
CID 171903043
US20240116946, Example 549
CID 171903116
2-[2,4-Dioxo-3-(2-pyridinylmethyl)-3,4-dihydro[1]benzothieno[3,2-D]pyrimidin-1(2H)-YL]-N-(2-methoxyphenyl)acetamide
CID 2135640
5-[2-[(3aS,9bS)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
CID 129718205
1-[5-Tert-butyl-2-(2,2,4-trimethyl-3-oxopiperazine-1-carbonyl)thiophen-3-yl]-3-[3-fluoro-5-(6-methoxy-3-pyridinyl)-4-methylphenyl]urea
CID 44819471

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluoro-5-methoxy-2-methylphenyl)-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(4-fluoro-5-methoxy-2-methylphenyl)-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 170772199) is 6-(4-fluoro-5-methoxy-2-methylphenyl)-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(4-fluoro-5-methoxy-2-methylphenyl)-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(4-fluoro-5-methoxy-2-methylphenyl)-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione is COc1cc(-c2cc3[nH]c(=O)n(-c4cncc5ccccc45)c(=O)c3s2)c(C)cc1F.
What is the InChIKey of 6-(4-fluoro-5-methoxy-2-methylphenyl)-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is OGYUVXYWRYPVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN3O3S/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/h3-11H,1-2H3,(H,26,29).
What are the key properties of 6-(4-fluoro-5-methoxy-2-methylphenyl)-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-(4-fluoro-5-methoxy-2-methylphenyl)-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 433.46 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluoro-5-methoxy-2-methylphenyl)-3-isoquinolin-4-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 170772199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).