N-[2-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyanoamino]phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]-5-chlorothiophene-2-carboxamide

C28H30ClF3N4O3SSi — CID 86637731

About N-[2-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyanoamino]phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]-5-chlorothiophene-2-carboxamide

N-[2-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyanoamino]phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]-5-chlorothiophene-2-carboxamide (PubChem CID 86637731) has the molecular formula C28H30ClF3N4O3SSi and a molecular weight of 623.17 g/mol. Its IUPAC name is N-[2-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyanoamino]phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]-5-chlorothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyanoamino]phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]-5-chlorothiophene-2-carboxamide
• PubChem CID: 86637731
• Molecular Formula: C28H30ClF3N4O3SSi
• Molecular Weight: 623.17 g/mol
• Exact Mass: 622.14
• IUPAC Name: N-[2-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyanoamino]phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]-5-chlorothiophene-2-carboxamide
• SMILES: CC(C)(C)[Si](C)(C)OCCN(C#N)c1ccc(NC(=O)c2ccc(C(F)(F)F)cc2NC(=O)c2ccc(Cl)s2)cc1
• InChI: InChI=1S/C28H30ClF3N4O3SSi/c1-27(2,3)41(4,5)39-15-14-36(17-33)20-9-7-19(8-10-20)34-25(37)21-11-6-18(28(30,31)32)16-22(21)35-26(38)23-12-13-24(29)40-23/h6-13,16H,14-15H2,1-5H3,(H,34,37)(H,35,38)
• InChIKey: SFHCTMYGTLRYDH-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 94.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.17
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyanoamino]phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]-5-chlorothiophene-2-carboxamide?

The IUPAC name of N-[2-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyanoamino]phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]-5-chlorothiophene-2-carboxamide (CID 86637731) is N-[2-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyanoamino]phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]-5-chlorothiophene-2-carboxamide.

What is the SMILES notation for N-[2-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyanoamino]phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]-5-chlorothiophene-2-carboxamide?

The canonical SMILES for N-[2-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyanoamino]phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]-5-chlorothiophene-2-carboxamide is CC(C)(C)[Si](C)(C)OCCN(C#N)c1ccc(NC(=O)c2ccc(C(F)(F)F)cc2NC(=O)c2ccc(Cl)s2)cc1.

What is the InChIKey of N-[2-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyanoamino]phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]-5-chlorothiophene-2-carboxamide?

The InChIKey is SFHCTMYGTLRYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF3N4O3SSi/c1-27(2,3)41(4,5)39-15-14-36(17-33)20-9-7-19(8-10-20)34-25(37)21-11-6-18(28(30,31)32)16-22(21)35-26(38)23-12-13-24(29)40-23/h6-13,16H,14-15H2,1-5H3,(H,34,37)(H,35,38).

What are the key properties of N-[2-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyanoamino]phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]-5-chlorothiophene-2-carboxamide?

N-[2-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyanoamino]phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]-5-chlorothiophene-2-carboxamide has a molecular weight of 623.17 g/mol, XLogP of 8.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyanoamino]phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]-5-chlorothiophene-2-carboxamide is sourced from PubChem (CID 86637731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).