6-(2-chlorophenyl)-3-(6,7-difluoroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione

C21H10ClF2N3O2S — CID 170772578

IUPAC6-(2-chlorophenyl)-3-(6,7-difluoroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c2cc(-c3ccccc3Cl)sc2c(=O)n1-c1cncc2cc(F)c(F)cc12
InChIInChI=1S/C21H10ClF2N3O2S/c22-13-4-2-1-3-11(13)18-7-16-19(30-18)20(28)27(21(29)26-16)17-9-25-8-10-5-14(23)15(24)6-12(10)17/h1-9H,(H,26,29)
InChIKeyBCLAVBIWKFLTFA-UHFFFAOYSA-N
MW441.85 g/mol
LogP4.89
Rot. Bonds2

About 6-(2-chlorophenyl)-3-(6,7-difluoroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione

6-(2-chlorophenyl)-3-(6,7-difluoroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 170772578) has the molecular formula C21H10ClF2N3O2S and a molecular weight of 441.85 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-3-(6,7-difluoroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2-chlorophenyl)-3-(6,7-difluoroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID170772578
Molecular FormulaC21H10ClF2N3O2S
Molecular Weight441.85 g/mol
Exact Mass441.02
IUPAC Name6-(2-chlorophenyl)-3-(6,7-difluoroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=c1[nH]c2cc(-c3ccccc3Cl)sc2c(=O)n1-c1cncc2cc(F)c(F)cc12
InChIInChI=1S/C21H10ClF2N3O2S/c22-13-4-2-1-3-11(13)18-7-16-19(30-18)20(28)27(21(29)26-16)17-9-25-8-10-5-14(23)15(24)6-12(10)17/h1-9H,(H,26,29)
InChIKeyBCLAVBIWKFLTFA-UHFFFAOYSA-N
XLogP4.89
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.85
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-3-(6,7-difluoroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(2-chlorophenyl)-3-(6,7-difluoroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 170772578) is 6-(2-chlorophenyl)-3-(6,7-difluoroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(2-chlorophenyl)-3-(6,7-difluoroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(2-chlorophenyl)-3-(6,7-difluoroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione is O=c1[nH]c2cc(-c3ccccc3Cl)sc2c(=O)n1-c1cncc2cc(F)c(F)cc12.
What is the InChIKey of 6-(2-chlorophenyl)-3-(6,7-difluoroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is BCLAVBIWKFLTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10ClF2N3O2S/c22-13-4-2-1-3-11(13)18-7-16-19(30-18)20(28)27(21(29)26-16)17-9-25-8-10-5-14(23)15(24)6-12(10)17/h1-9H,(H,26,29).
What are the key properties of 6-(2-chlorophenyl)-3-(6,7-difluoroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-(2-chlorophenyl)-3-(6,7-difluoroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 441.85 g/mol, XLogP of 4.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-3-(6,7-difluoroisoquinolin-4-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 170772578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).