3-[6-(2-chloro-4,5-difluorophenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile

C24H15ClF2N4O2S — CID 171903370

About 3-[6-(2-chloro-4,5-difluorophenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile

3-[6-(2-chloro-4,5-difluorophenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (PubChem CID 171903370) has the molecular formula C24H15ClF2N4O2S and a molecular weight of 496.93 g/mol. Its IUPAC name is 3-[6-(2-chloro-4,5-difluorophenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[6-(2-chloro-4,5-difluorophenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
• PubChem CID: 171903370
• Molecular Formula: C24H15ClF2N4O2S
• Molecular Weight: 496.93 g/mol
• Exact Mass: 496.06
• IUPAC Name: 3-[6-(2-chloro-4,5-difluorophenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
• SMILES: N#CCCN1C(=O)N(c2cncc3ccccc23)C(=O)C2SC(c3cc(F)c(F)cc3Cl)=CC21
• InChI: InChI=1S/C24H15ClF2N4O2S/c25-16-9-18(27)17(26)8-15(16)21-10-19-22(34-21)23(32)31(24(33)30(19)7-3-6-28)20-12-29-11-13-4-1-2-5-14(13)20/h1-2,4-5,8-12,19,22H,3,7H2
• InChIKey: DYNRJOKUFPTBJC-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 77.30 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.93
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-chloro-4,5-difluorophenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile?

The IUPAC name of 3-[6-(2-chloro-4,5-difluorophenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (CID 171903370) is 3-[6-(2-chloro-4,5-difluorophenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile.

What is the SMILES notation for 3-[6-(2-chloro-4,5-difluorophenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile?

The canonical SMILES for 3-[6-(2-chloro-4,5-difluorophenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile is N#CCCN1C(=O)N(c2cncc3ccccc23)C(=O)C2SC(c3cc(F)c(F)cc3Cl)=CC21.

What is the InChIKey of 3-[6-(2-chloro-4,5-difluorophenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile?

The InChIKey is DYNRJOKUFPTBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClF2N4O2S/c25-16-9-18(27)17(26)8-15(16)21-10-19-22(34-21)23(32)31(24(33)30(19)7-3-6-28)20-12-29-11-13-4-1-2-5-14(13)20/h1-2,4-5,8-12,19,22H,3,7H2.

What are the key properties of 3-[6-(2-chloro-4,5-difluorophenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile?

3-[6-(2-chloro-4,5-difluorophenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile has a molecular weight of 496.93 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(2-chloro-4,5-difluorophenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 171903370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).