N'-[3-cyano-4-[4-(dimethylamino)-2,6,8-trifluoroquinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide

C22H16F4N6S — CID 170679578

About N'-[3-cyano-4-[4-(dimethylamino)-2,6,8-trifluoroquinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide

N'-[3-cyano-4-[4-(dimethylamino)-2,6,8-trifluoroquinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide (PubChem CID 170679578) has the molecular formula C22H16F4N6S and a molecular weight of 472.47 g/mol. Its IUPAC name is N'-[3-cyano-4-[4-(dimethylamino)-2,6,8-trifluoroquinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

• Compound Name: N'-[3-cyano-4-[4-(dimethylamino)-2,6,8-trifluoroquinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide
• PubChem CID: 170679578
• Molecular Formula: C22H16F4N6S
• Molecular Weight: 472.47 g/mol
• Exact Mass: 472.11
• IUPAC Name: N'-[3-cyano-4-[4-(dimethylamino)-2,6,8-trifluoroquinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide
• SMILES: CN(C)/C=N/c1sc2c(F)ccc(-c3c(F)cc4c(N(C)C)nc(F)nc4c3F)c2c1C#N
• InChI: InChI=1S/C22H16F4N6S/c1-31(2)9-28-21-12(8-27)15-10(5-6-13(23)19(15)33-21)16-14(24)7-11-18(17(16)25)29-22(26)30-20(11)32(3)4/h5-7,9H,1-4H3/b28-9+
• InChIKey: GLOOWNQDZQJSLF-HIUVJMHLSA-N
• XLogP: 5.23
• TPSA: 68.41 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.47
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[3-cyano-4-[4-(dimethylamino)-2,6,8-trifluoroquinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide?

The IUPAC name of N'-[3-cyano-4-[4-(dimethylamino)-2,6,8-trifluoroquinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide (CID 170679578) is N'-[3-cyano-4-[4-(dimethylamino)-2,6,8-trifluoroquinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide.

What is the SMILES notation for N'-[3-cyano-4-[4-(dimethylamino)-2,6,8-trifluoroquinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide?

The canonical SMILES for N'-[3-cyano-4-[4-(dimethylamino)-2,6,8-trifluoroquinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide is CN(C)/C=N/c1sc2c(F)ccc(-c3c(F)cc4c(N(C)C)nc(F)nc4c3F)c2c1C#N.

What is the InChIKey of N'-[3-cyano-4-[4-(dimethylamino)-2,6,8-trifluoroquinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide?

The InChIKey is GLOOWNQDZQJSLF-HIUVJMHLSA-N. The full InChI is InChI=1S/C22H16F4N6S/c1-31(2)9-28-21-12(8-27)15-10(5-6-13(23)19(15)33-21)16-14(24)7-11-18(17(16)25)29-22(26)30-20(11)32(3)4/h5-7,9H,1-4H3/b28-9+.

What are the key properties of N'-[3-cyano-4-[4-(dimethylamino)-2,6,8-trifluoroquinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide?

N'-[3-cyano-4-[4-(dimethylamino)-2,6,8-trifluoroquinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide has a molecular weight of 472.47 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-cyano-4-[4-(dimethylamino)-2,6,8-trifluoroquinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 170679578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).