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

C21H12ClF2N3O2S — CID 171903073

IUPAC6-(2-chlorophenyl)-3-(6,7-difluoroisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=C1NC2C=C(c3ccccc3Cl)SC2C(=O)N1c1cncc2cc(F)c(F)cc12
InChIInChI=1S/C21H12ClF2N3O2S/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/h1-9,16,19H,(H,26,29)
InChIKeyNNQMMYQKPSKTRS-UHFFFAOYSA-N
MW443.86 g/mol
LogP4.75
Rot. Bonds2

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

6-(2-chlorophenyl)-3-(6,7-difluoroisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171903073) has the molecular formula C21H12ClF2N3O2S and a molecular weight of 443.86 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-3-(6,7-difluoroisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2-chlorophenyl)-3-(6,7-difluoroisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID171903073
Molecular FormulaC21H12ClF2N3O2S
Molecular Weight443.86 g/mol
Exact Mass443.03
IUPAC Name6-(2-chlorophenyl)-3-(6,7-difluoroisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=C1NC2C=C(c3ccccc3Cl)SC2C(=O)N1c1cncc2cc(F)c(F)cc12
InChIInChI=1S/C21H12ClF2N3O2S/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/h1-9,16,19H,(H,26,29)
InChIKeyNNQMMYQKPSKTRS-UHFFFAOYSA-N
XLogP4.75
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.86
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

US20240116946, Example 6
CID 171902601
US20240116946, Example 9
CID 171902604
US20240116946, Example 13
CID 171902608
US20240116946, Example 37
CID 171902632
US20240116946, Example 82
CID 171902676
US20240116946, Example 162
CID 171902751
US20240116946, Example 177
CID 171902765
US20240116946, Example 180
CID 171902768
US20240116946, Example 183
CID 171902771
US20240116946, Example 206
CID 171902794
US20240116946, Example 207
CID 171902795
US20240116946, Example 222
CID 171902810

Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-3-(6,7-difluoroisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(2-chlorophenyl)-3-(6,7-difluoroisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171903073) is 6-(2-chlorophenyl)-3-(6,7-difluoroisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(2-chlorophenyl)-3-(6,7-difluoroisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(2-chlorophenyl)-3-(6,7-difluoroisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is O=C1NC2C=C(c3ccccc3Cl)SC2C(=O)N1c1cncc2cc(F)c(F)cc12.
What is the InChIKey of 6-(2-chlorophenyl)-3-(6,7-difluoroisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is NNQMMYQKPSKTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF2N3O2S/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/h1-9,16,19H,(H,26,29).
What are the key properties of 6-(2-chlorophenyl)-3-(6,7-difluoroisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-(2-chlorophenyl)-3-(6,7-difluoroisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 443.86 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-3-(6,7-difluoroisoquinolin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171903073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).