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

C22H15ClFN3O2S — CID 171902938

IUPAC6-(2-chloro-4-fluoro-5-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCc1cc(C2=CC3NC(=O)N(c4cncc5ccccc45)C(=O)C3S2)c(Cl)cc1F
InChIInChI=1S/C22H15ClFN3O2S/c1-11-6-14(15(23)7-16(11)24)19-8-17-20(30-19)21(28)27(22(29)26-17)18-10-25-9-12-4-2-3-5-13(12)18/h2-10,17,20H,1H3,(H,26,29)
InChIKeyJKOAZOWDDQLEMM-UHFFFAOYSA-N
MW439.90 g/mol
LogP4.92
Rot. Bonds2

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

6-(2-chloro-4-fluoro-5-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171902938) has the molecular formula C22H15ClFN3O2S and a molecular weight of 439.90 g/mol. Its IUPAC name is 6-(2-chloro-4-fluoro-5-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2-chloro-4-fluoro-5-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID171902938
Molecular FormulaC22H15ClFN3O2S
Molecular Weight439.90 g/mol
Exact Mass439.06
IUPAC Name6-(2-chloro-4-fluoro-5-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCc1cc(C2=CC3NC(=O)N(c4cncc5ccccc45)C(=O)C3S2)c(Cl)cc1F
InChIInChI=1S/C22H15ClFN3O2S/c1-11-6-14(15(23)7-16(11)24)19-8-17-20(30-19)21(28)27(22(29)26-17)18-10-25-9-12-4-2-3-5-13(12)18/h2-10,17,20H,1H3,(H,26,29)
InChIKeyJKOAZOWDDQLEMM-UHFFFAOYSA-N
XLogP4.92
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-(2-chloro-4-fluoro-5-methylphenyl)-3-isoquinolin-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 222
CID 171902810
US20240116946, Example 228
CID 171902816
US20240116946, Example 231
CID 171902819

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-fluoro-5-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(2-chloro-4-fluoro-5-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171902938) is 6-(2-chloro-4-fluoro-5-methylphenyl)-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-fluoro-5-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(2-chloro-4-fluoro-5-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is Cc1cc(C2=CC3NC(=O)N(c4cncc5ccccc45)C(=O)C3S2)c(Cl)cc1F.
What is the InChIKey of 6-(2-chloro-4-fluoro-5-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is JKOAZOWDDQLEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFN3O2S/c1-11-6-14(15(23)7-16(11)24)19-8-17-20(30-19)21(28)27(22(29)26-17)18-10-25-9-12-4-2-3-5-13(12)18/h2-10,17,20H,1H3,(H,26,29).
What are the key properties of 6-(2-chloro-4-fluoro-5-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-(2-chloro-4-fluoro-5-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 439.90 g/mol, XLogP of 4.92, 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-fluoro-5-methylphenyl)-3-isoquinolin-4-yl-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171902938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).