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

C21H14FN3O2S — CID 171902604

IUPAC6-(2-fluorophenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=C1NC2C=C(c3ccccc3F)SC2C(=O)N1c1cncc2ccccc12
InChIInChI=1S/C21H14FN3O2S/c22-15-8-4-3-7-14(15)18-9-16-19(28-18)20(26)25(21(27)24-16)17-11-23-10-12-5-1-2-6-13(12)17/h1-11,16,19H,(H,24,27)
InChIKeyARFYHISOKBPFCV-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.96
Rot. Bonds2

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

6-(2-fluorophenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171902604) has the molecular formula C21H14FN3O2S and a molecular weight of 391.43 g/mol. Its IUPAC name is 6-(2-fluorophenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2-fluorophenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID171902604
Molecular FormulaC21H14FN3O2S
Molecular Weight391.43 g/mol
Exact Mass391.08
IUPAC Name6-(2-fluorophenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=C1NC2C=C(c3ccccc3F)SC2C(=O)N1c1cncc2ccccc12
InChIInChI=1S/C21H14FN3O2S/c22-15-8-4-3-7-14(15)18-9-16-19(28-18)20(26)25(21(27)24-16)17-11-23-10-12-5-1-2-6-13(12)17/h1-11,16,19H,(H,24,27)
InChIKeyARFYHISOKBPFCV-UHFFFAOYSA-N
XLogP3.96
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2-fluorophenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(2-fluorophenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171902604) is 6-(2-fluorophenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(2-fluorophenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(2-fluorophenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is O=C1NC2C=C(c3ccccc3F)SC2C(=O)N1c1cncc2ccccc12.
What is the InChIKey of 6-(2-fluorophenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is ARFYHISOKBPFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN3O2S/c22-15-8-4-3-7-14(15)18-9-16-19(28-18)20(26)25(21(27)24-16)17-11-23-10-12-5-1-2-6-13(12)17/h1-11,16,19H,(H,24,27).
What are the key properties of 6-(2-fluorophenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-(2-fluorophenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 391.43 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluorophenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171902604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).