methyl (E)-3-[cyano-(3,3-dimethyl-4H-isoquinolin-1-yl)methyl]sulfanyl-3-fluoro-2-(trifluoromethyl)prop-2-enoate

C18H16F4N2O2S — CID 7474764

About methyl (E)-3-[cyano-(3,3-dimethyl-4H-isoquinolin-1-yl)methyl]sulfanyl-3-fluoro-2-(trifluoromethyl)prop-2-enoate

methyl (E)-3-[cyano-(3,3-dimethyl-4H-isoquinolin-1-yl)methyl]sulfanyl-3-fluoro-2-(trifluoromethyl)prop-2-enoate (PubChem CID 7474764) has the molecular formula C18H16F4N2O2S and a molecular weight of 400.40 g/mol. Its IUPAC name is methyl (E)-3-[cyano-(3,3-dimethyl-4H-isoquinolin-1-yl)methyl]sulfanyl-3-fluoro-2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[cyano-(3,3-dimethyl-4H-isoquinolin-1-yl)methyl]sulfanyl-3-fluoro-2-(trifluoromethyl)prop-2-enoate
• PubChem CID: 7474764
• Molecular Formula: C18H16F4N2O2S
• Molecular Weight: 400.40 g/mol
• Exact Mass: 400.09
• IUPAC Name: methyl (E)-3-[cyano-(3,3-dimethyl-4H-isoquinolin-1-yl)methyl]sulfanyl-3-fluoro-2-(trifluoromethyl)prop-2-enoate
• SMILES: COC(=O)/C(=C(/F)SC(C#N)C1=NC(C)(C)Cc2ccccc21)C(F)(F)F
• InChI: InChI=1S/C18H16F4N2O2S/c1-17(2)8-10-6-4-5-7-11(10)14(24-17)12(9-23)27-15(19)13(16(25)26-3)18(20,21)22/h4-7,12H,8H2,1-3H3/b15-13+
• InChIKey: XGOFZFFXMOFYBO-FYWRMAATSA-N
• XLogP: 4.35
• TPSA: 62.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.40
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[cyano-(3,3-dimethyl-4H-isoquinolin-1-yl)methyl]sulfanyl-3-fluoro-2-(trifluoromethyl)prop-2-enoate?

The IUPAC name of methyl (E)-3-[cyano-(3,3-dimethyl-4H-isoquinolin-1-yl)methyl]sulfanyl-3-fluoro-2-(trifluoromethyl)prop-2-enoate (CID 7474764) is methyl (E)-3-[cyano-(3,3-dimethyl-4H-isoquinolin-1-yl)methyl]sulfanyl-3-fluoro-2-(trifluoromethyl)prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[cyano-(3,3-dimethyl-4H-isoquinolin-1-yl)methyl]sulfanyl-3-fluoro-2-(trifluoromethyl)prop-2-enoate?

The canonical SMILES for methyl (E)-3-[cyano-(3,3-dimethyl-4H-isoquinolin-1-yl)methyl]sulfanyl-3-fluoro-2-(trifluoromethyl)prop-2-enoate is COC(=O)/C(=C(/F)SC(C#N)C1=NC(C)(C)Cc2ccccc21)C(F)(F)F.

What is the InChIKey of methyl (E)-3-[cyano-(3,3-dimethyl-4H-isoquinolin-1-yl)methyl]sulfanyl-3-fluoro-2-(trifluoromethyl)prop-2-enoate?

The InChIKey is XGOFZFFXMOFYBO-FYWRMAATSA-N. The full InChI is InChI=1S/C18H16F4N2O2S/c1-17(2)8-10-6-4-5-7-11(10)14(24-17)12(9-23)27-15(19)13(16(25)26-3)18(20,21)22/h4-7,12H,8H2,1-3H3/b15-13+.

What are the key properties of methyl (E)-3-[cyano-(3,3-dimethyl-4H-isoquinolin-1-yl)methyl]sulfanyl-3-fluoro-2-(trifluoromethyl)prop-2-enoate?

methyl (E)-3-[cyano-(3,3-dimethyl-4H-isoquinolin-1-yl)methyl]sulfanyl-3-fluoro-2-(trifluoromethyl)prop-2-enoate has a molecular weight of 400.40 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[cyano-(3,3-dimethyl-4H-isoquinolin-1-yl)methyl]sulfanyl-3-fluoro-2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 7474764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).