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

C21H13ClFN3O2S — CID 171902608

IUPAC6-(2-chloro-4-fluorophenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=C1NC2C=C(c3ccc(F)cc3Cl)SC2C(=O)N1c1cncc2ccccc12
InChIInChI=1S/C21H13ClFN3O2S/c22-15-7-12(23)5-6-14(15)18-8-16-19(29-18)20(27)26(21(28)25-16)17-10-24-9-11-3-1-2-4-13(11)17/h1-10,16,19H,(H,25,28)
InChIKeyIFWVLFVQFANEFF-UHFFFAOYSA-N
MW425.87 g/mol
LogP4.61
Rot. Bonds2

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

6-(2-chloro-4-fluorophenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171902608) has the molecular formula C21H13ClFN3O2S and a molecular weight of 425.87 g/mol. Its IUPAC name is 6-(2-chloro-4-fluorophenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2-chloro-4-fluorophenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID171902608
Molecular FormulaC21H13ClFN3O2S
Molecular Weight425.87 g/mol
Exact Mass425.04
IUPAC Name6-(2-chloro-4-fluorophenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=C1NC2C=C(c3ccc(F)cc3Cl)SC2C(=O)N1c1cncc2ccccc12
InChIInChI=1S/C21H13ClFN3O2S/c22-15-7-12(23)5-6-14(15)18-8-16-19(29-18)20(27)26(21(28)25-16)17-10-24-9-11-3-1-2-4-13(11)17/h1-10,16,19H,(H,25,28)
InChIKeyIFWVLFVQFANEFF-UHFFFAOYSA-N
XLogP4.61
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.87
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-fluorophenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(2-chloro-4-fluorophenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171902608) is 6-(2-chloro-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-chloro-4-fluorophenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(2-chloro-4-fluorophenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is O=C1NC2C=C(c3ccc(F)cc3Cl)SC2C(=O)N1c1cncc2ccccc12.
What is the InChIKey of 6-(2-chloro-4-fluorophenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is IFWVLFVQFANEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClFN3O2S/c22-15-7-12(23)5-6-14(15)18-8-16-19(29-18)20(27)26(21(28)25-16)17-10-24-9-11-3-1-2-4-13(11)17/h1-10,16,19H,(H,25,28).
What are the key properties of 6-(2-chloro-4-fluorophenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-(2-chloro-4-fluorophenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 425.87 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4-fluorophenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171902608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).