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

C22H16FN3O2S — CID 171902765

IUPAC6-(4-fluoro-2-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCc1cc(F)ccc1C1=CC2NC(=O)N(c3cncc4ccccc34)C(=O)C2S1
InChIInChI=1S/C22H16FN3O2S/c1-12-8-14(23)6-7-15(12)19-9-17-20(29-19)21(27)26(22(28)25-17)18-11-24-10-13-4-2-3-5-16(13)18/h2-11,17,20H,1H3,(H,25,28)
InChIKeyHCPSZBOYQZMOSU-UHFFFAOYSA-N
MW405.45 g/mol
LogP4.26
Rot. Bonds2

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

6-(4-fluoro-2-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171902765) has the molecular formula C22H16FN3O2S and a molecular weight of 405.45 g/mol. Its IUPAC name is 6-(4-fluoro-2-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(4-fluoro-2-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID171902765
Molecular FormulaC22H16FN3O2S
Molecular Weight405.45 g/mol
Exact Mass405.09
IUPAC Name6-(4-fluoro-2-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCc1cc(F)ccc1C1=CC2NC(=O)N(c3cncc4ccccc34)C(=O)C2S1
InChIInChI=1S/C22H16FN3O2S/c1-12-8-14(23)6-7-15(12)19-9-17-20(29-19)21(27)26(22(28)25-17)18-11-24-10-13-4-2-3-5-16(13)18/h2-11,17,20H,1H3,(H,25,28)
InChIKeyHCPSZBOYQZMOSU-UHFFFAOYSA-N
XLogP4.26
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluoro-2-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(4-fluoro-2-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171902765) is 6-(4-fluoro-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-fluoro-2-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(4-fluoro-2-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is Cc1cc(F)ccc1C1=CC2NC(=O)N(c3cncc4ccccc34)C(=O)C2S1.
What is the InChIKey of 6-(4-fluoro-2-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is HCPSZBOYQZMOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O2S/c1-12-8-14(23)6-7-15(12)19-9-17-20(29-19)21(27)26(22(28)25-17)18-11-24-10-13-4-2-3-5-16(13)18/h2-11,17,20H,1H3,(H,25,28).
What are the key properties of 6-(4-fluoro-2-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-(4-fluoro-2-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 405.45 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluoro-2-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171902765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).