6-(2,5-dichloro-4-fluorophenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

C21H12Cl2FN3O2S — CID 171903270

IUPAC6-(2,5-dichloro-4-fluorophenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=C1NC2C=C(c3cc(Cl)c(F)cc3Cl)SC2C(=O)N1c1cncc2ccccc12
InChIInChI=1S/C21H12Cl2FN3O2S/c22-13-6-15(24)14(23)5-12(13)18-7-16-19(30-18)20(28)27(21(29)26-16)17-9-25-8-10-3-1-2-4-11(10)17/h1-9,16,19H,(H,26,29)
InChIKeyXWWYUFXEILEUEL-UHFFFAOYSA-N
MW460.32 g/mol
LogP5.26
Rot. Bonds2

About 6-(2,5-dichloro-4-fluorophenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

6-(2,5-dichloro-4-fluorophenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171903270) has the molecular formula C21H12Cl2FN3O2S and a molecular weight of 460.32 g/mol. Its IUPAC name is 6-(2,5-dichloro-4-fluorophenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2,5-dichloro-4-fluorophenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID171903270
Molecular FormulaC21H12Cl2FN3O2S
Molecular Weight460.32 g/mol
Exact Mass459.00
IUPAC Name6-(2,5-dichloro-4-fluorophenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=C1NC2C=C(c3cc(Cl)c(F)cc3Cl)SC2C(=O)N1c1cncc2ccccc12
InChIInChI=1S/C21H12Cl2FN3O2S/c22-13-6-15(24)14(23)5-12(13)18-7-16-19(30-18)20(28)27(21(29)26-16)17-9-25-8-10-3-1-2-4-11(10)17/h1-9,16,19H,(H,26,29)
InChIKeyXWWYUFXEILEUEL-UHFFFAOYSA-N
XLogP5.26
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.32
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dichloro-4-fluorophenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(2,5-dichloro-4-fluorophenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171903270) is 6-(2,5-dichloro-4-fluorophenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(2,5-dichloro-4-fluorophenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(2,5-dichloro-4-fluorophenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is O=C1NC2C=C(c3cc(Cl)c(F)cc3Cl)SC2C(=O)N1c1cncc2ccccc12.
What is the InChIKey of 6-(2,5-dichloro-4-fluorophenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is XWWYUFXEILEUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2FN3O2S/c22-13-6-15(24)14(23)5-12(13)18-7-16-19(30-18)20(28)27(21(29)26-16)17-9-25-8-10-3-1-2-4-11(10)17/h1-9,16,19H,(H,26,29).
What are the key properties of 6-(2,5-dichloro-4-fluorophenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-(2,5-dichloro-4-fluorophenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 460.32 g/mol, XLogP of 5.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dichloro-4-fluorophenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171903270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).