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

C24H17ClF2N4O2S — CID 171903008

IUPAC6-(2-chlorophenyl)-3-[6-(3,3-difluoroazetidin-1-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=C1NC2C=C(c3ccccc3Cl)SC2C(=O)N1c1cncc2ccc(N3CC(F)(F)C3)cc12
InChIInChI=1S/C24H17ClF2N4O2S/c25-17-4-2-1-3-15(17)20-8-18-21(34-20)22(32)31(23(33)29-18)19-10-28-9-13-5-6-14(7-16(13)19)30-11-24(26,27)12-30/h1-10,18,21H,11-12H2,(H,29,33)
InChIKeyZTLZSBZBHCANTB-UHFFFAOYSA-N
MW498.94 g/mol
LogP4.92
Rot. Bonds3

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

6-(2-chlorophenyl)-3-[6-(3,3-difluoroazetidin-1-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171903008) has the molecular formula C24H17ClF2N4O2S and a molecular weight of 498.94 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-3-[6-(3,3-difluoroazetidin-1-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2-chlorophenyl)-3-[6-(3,3-difluoroazetidin-1-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID171903008
Molecular FormulaC24H17ClF2N4O2S
Molecular Weight498.94 g/mol
Exact Mass498.07
IUPAC Name6-(2-chlorophenyl)-3-[6-(3,3-difluoroazetidin-1-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=C1NC2C=C(c3ccccc3Cl)SC2C(=O)N1c1cncc2ccc(N3CC(F)(F)C3)cc12
InChIInChI=1S/C24H17ClF2N4O2S/c25-17-4-2-1-3-15(17)20-8-18-21(34-20)22(32)31(23(33)29-18)19-10-28-9-13-5-6-14(7-16(13)19)30-11-24(26,27)12-30/h1-10,18,21H,11-12H2,(H,29,33)
InChIKeyZTLZSBZBHCANTB-UHFFFAOYSA-N
XLogP4.92
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.94
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-3-[6-(3,3-difluoroazetidin-1-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(2-chlorophenyl)-3-[6-(3,3-difluoroazetidin-1-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171903008) is 6-(2-chlorophenyl)-3-[6-(3,3-difluoroazetidin-1-yl)isoquinolin-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-(3,3-difluoroazetidin-1-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(2-chlorophenyl)-3-[6-(3,3-difluoroazetidin-1-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is O=C1NC2C=C(c3ccccc3Cl)SC2C(=O)N1c1cncc2ccc(N3CC(F)(F)C3)cc12.
What is the InChIKey of 6-(2-chlorophenyl)-3-[6-(3,3-difluoroazetidin-1-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is ZTLZSBZBHCANTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF2N4O2S/c25-17-4-2-1-3-15(17)20-8-18-21(34-20)22(32)31(23(33)29-18)19-10-28-9-13-5-6-14(7-16(13)19)30-11-24(26,27)12-30/h1-10,18,21H,11-12H2,(H,29,33).
What are the key properties of 6-(2-chlorophenyl)-3-[6-(3,3-difluoroazetidin-1-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-(2-chlorophenyl)-3-[6-(3,3-difluoroazetidin-1-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 498.94 g/mol, XLogP of 4.92, 3 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-(3,3-difluoroazetidin-1-yl)isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171903008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).