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

C23H17N5O2S — CID 171902605

IUPAC3-isoquinolin-4-yl-6-(2-methylindazol-6-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCn1cc2ccc(C3=CC4NC(=O)N(c5cncc6ccccc56)C(=O)C4S3)cc2n1
InChIInChI=1S/C23H17N5O2S/c1-27-12-15-7-6-13(8-17(15)26-27)20-9-18-21(31-20)22(29)28(23(30)25-18)19-11-24-10-14-4-2-3-5-16(14)19/h2-12,18,21H,1H3,(H,25,30)
InChIKeyQOOOWXQGVSXCCQ-UHFFFAOYSA-N
MW427.49 g/mol
LogP3.70
Rot. Bonds2

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

3-isoquinolin-4-yl-6-(2-methylindazol-6-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171902605) has the molecular formula C23H17N5O2S and a molecular weight of 427.49 g/mol. Its IUPAC name is 3-isoquinolin-4-yl-6-(2-methylindazol-6-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-isoquinolin-4-yl-6-(2-methylindazol-6-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID171902605
Molecular FormulaC23H17N5O2S
Molecular Weight427.49 g/mol
Exact Mass427.11
IUPAC Name3-isoquinolin-4-yl-6-(2-methylindazol-6-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCn1cc2ccc(C3=CC4NC(=O)N(c5cncc6ccccc56)C(=O)C4S3)cc2n1
InChIInChI=1S/C23H17N5O2S/c1-27-12-15-7-6-13(8-17(15)26-27)20-9-18-21(31-20)22(29)28(23(30)25-18)19-11-24-10-14-4-2-3-5-16(14)19/h2-12,18,21H,1H3,(H,25,30)
InChIKeyQOOOWXQGVSXCCQ-UHFFFAOYSA-N
XLogP3.70
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-isoquinolin-4-yl-6-(2-methylindazol-6-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

1-(1-acetylpiperidin-4-yl)-8-(1H-indazol-4-yl)-3-methylimidazo[4,5-c][1,5]naphthyridin-2-one
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Frequently Asked Questions

What is the IUPAC name of 3-isoquinolin-4-yl-6-(2-methylindazol-6-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-isoquinolin-4-yl-6-(2-methylindazol-6-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171902605) is 3-isoquinolin-4-yl-6-(2-methylindazol-6-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-isoquinolin-4-yl-6-(2-methylindazol-6-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-isoquinolin-4-yl-6-(2-methylindazol-6-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is Cn1cc2ccc(C3=CC4NC(=O)N(c5cncc6ccccc56)C(=O)C4S3)cc2n1.
What is the InChIKey of 3-isoquinolin-4-yl-6-(2-methylindazol-6-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is QOOOWXQGVSXCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O2S/c1-27-12-15-7-6-13(8-17(15)26-27)20-9-18-21(31-20)22(29)28(23(30)25-18)19-11-24-10-14-4-2-3-5-16(14)19/h2-12,18,21H,1H3,(H,25,30).
What are the key properties of 3-isoquinolin-4-yl-6-(2-methylindazol-6-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
3-isoquinolin-4-yl-6-(2-methylindazol-6-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 427.49 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isoquinolin-4-yl-6-(2-methylindazol-6-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171902605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).