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

C24H20FN3O3S — CID 171902609

IUPAC6-(4-fluoro-2-propan-2-yloxyphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCC(C)Oc1cc(F)ccc1C1=CC2NC(=O)N(c3cncc4ccccc34)C(=O)C2S1
InChIInChI=1S/C24H20FN3O3S/c1-13(2)31-20-9-15(25)7-8-17(20)21-10-18-22(32-21)23(29)28(24(30)27-18)19-12-26-11-14-5-3-4-6-16(14)19/h3-13,18,22H,1-2H3,(H,27,30)
InChIKeyXQQSZGMIDXOCCK-UHFFFAOYSA-N
MW449.51 g/mol
LogP4.74
Rot. Bonds4

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

6-(4-fluoro-2-propan-2-yloxyphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171902609) has the molecular formula C24H20FN3O3S and a molecular weight of 449.51 g/mol. Its IUPAC name is 6-(4-fluoro-2-propan-2-yloxyphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(4-fluoro-2-propan-2-yloxyphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID171902609
Molecular FormulaC24H20FN3O3S
Molecular Weight449.51 g/mol
Exact Mass449.12
IUPAC Name6-(4-fluoro-2-propan-2-yloxyphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCC(C)Oc1cc(F)ccc1C1=CC2NC(=O)N(c3cncc4ccccc34)C(=O)C2S1
InChIInChI=1S/C24H20FN3O3S/c1-13(2)31-20-9-15(25)7-8-17(20)21-10-18-22(32-21)23(29)28(24(30)27-18)19-12-26-11-14-5-3-4-6-16(14)19/h3-13,18,22H,1-2H3,(H,27,30)
InChIKeyXQQSZGMIDXOCCK-UHFFFAOYSA-N
XLogP4.74
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.74
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-propan-2-yloxyphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(4-fluoro-2-propan-2-yloxyphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171902609) is 6-(4-fluoro-2-propan-2-yloxyphenyl)-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-propan-2-yloxyphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(4-fluoro-2-propan-2-yloxyphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is CC(C)Oc1cc(F)ccc1C1=CC2NC(=O)N(c3cncc4ccccc34)C(=O)C2S1.
What is the InChIKey of 6-(4-fluoro-2-propan-2-yloxyphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is XQQSZGMIDXOCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O3S/c1-13(2)31-20-9-15(25)7-8-17(20)21-10-18-22(32-21)23(29)28(24(30)27-18)19-12-26-11-14-5-3-4-6-16(14)19/h3-13,18,22H,1-2H3,(H,27,30).
What are the key properties of 6-(4-fluoro-2-propan-2-yloxyphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-(4-fluoro-2-propan-2-yloxyphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 449.51 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluoro-2-propan-2-yloxyphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171902609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).