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

C23H14ClFN4O2S — CID 171903272

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

2-[6-(2-chloro-5-fluorophenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile (PubChem CID 171903272) has the molecular formula C23H14ClFN4O2S and a molecular weight of 464.91 g/mol. Its IUPAC name is 2-[6-(2-chloro-5-fluorophenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[6-(2-chloro-5-fluorophenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile
• PubChem CID: 171903272
• Molecular Formula: C23H14ClFN4O2S
• Molecular Weight: 464.91 g/mol
• Exact Mass: 464.05
• IUPAC Name: 2-[6-(2-chloro-5-fluorophenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile
• SMILES: N#CCN1C(=O)N(c2cncc3ccccc23)C(=O)C2SC(c3cc(F)ccc3Cl)=CC21
• InChI: InChI=1S/C23H14ClFN4O2S/c24-17-6-5-14(25)9-16(17)20-10-18-21(32-20)22(30)29(23(31)28(18)8-7-26)19-12-27-11-13-3-1-2-4-15(13)19/h1-6,9-12,18,21H,8H2
• InChIKey: NJZHZAXEKUWOFU-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 77.30 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.91
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[6-(2-chloro-5-fluorophenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile (CID 171903272) is 2-[6-(2-chloro-5-fluorophenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile.

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

The canonical SMILES for 2-[6-(2-chloro-5-fluorophenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile is N#CCN1C(=O)N(c2cncc3ccccc23)C(=O)C2SC(c3cc(F)ccc3Cl)=CC21.

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

The InChIKey is NJZHZAXEKUWOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClFN4O2S/c24-17-6-5-14(25)9-16(17)20-10-18-21(32-20)22(30)29(23(31)28(18)8-7-26)19-12-27-11-13-3-1-2-4-15(13)19/h1-6,9-12,18,21H,8H2.

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

2-[6-(2-chloro-5-fluorophenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile has a molecular weight of 464.91 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(2-chloro-5-fluorophenyl)-3-isoquinolin-4-yl-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile is sourced from PubChem (CID 171903272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).