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

C22H16FN3O3S — CID 171902766

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-(4-fluoro-2-methoxyphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cc(F)ccc1C1=CC2NC(=O)N(c3cncc4ccccc34)C(=O)C2S1
InChIInChI=1S/C22H16FN3O3S/c1-29-18-8-13(23)6-7-15(18)19-9-16-20(30-19)21(27)26(22(28)25-16)17-11-24-10-12-4-2-3-5-14(12)17/h2-11,16,20H,1H3,(H,25,28)
InChIKeyOCHRCNSLUZUJEB-UHFFFAOYSA-N
MW421.45 g/mol
LogP3.96
Rot. Bonds3

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

6-(4-fluoro-2-methoxyphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171902766) has the molecular formula C22H16FN3O3S and a molecular weight of 421.45 g/mol. Its IUPAC name is 6-(4-fluoro-2-methoxyphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(4-fluoro-2-methoxyphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID171902766
Molecular FormulaC22H16FN3O3S
Molecular Weight421.45 g/mol
Exact Mass421.09
IUPAC Name6-(4-fluoro-2-methoxyphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cc(F)ccc1C1=CC2NC(=O)N(c3cncc4ccccc34)C(=O)C2S1
InChIInChI=1S/C22H16FN3O3S/c1-29-18-8-13(23)6-7-15(18)19-9-16-20(30-19)21(27)26(22(28)25-16)17-11-24-10-12-4-2-3-5-14(12)17/h2-11,16,20H,1H3,(H,25,28)
InChIKeyOCHRCNSLUZUJEB-UHFFFAOYSA-N
XLogP3.96
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluoro-2-methoxyphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(4-fluoro-2-methoxyphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171902766) is 6-(4-fluoro-2-methoxyphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(4-fluoro-2-methoxyphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(4-fluoro-2-methoxyphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is COc1cc(F)ccc1C1=CC2NC(=O)N(c3cncc4ccccc34)C(=O)C2S1.
What is the InChIKey of 6-(4-fluoro-2-methoxyphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is OCHRCNSLUZUJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O3S/c1-29-18-8-13(23)6-7-15(18)19-9-16-20(30-19)21(27)26(22(28)25-16)17-11-24-10-12-4-2-3-5-14(12)17/h2-11,16,20H,1H3,(H,25,28).
What are the key properties of 6-(4-fluoro-2-methoxyphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-(4-fluoro-2-methoxyphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 421.45 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluoro-2-methoxyphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171902766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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