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

C28H30ClF3N4O3SSi — CID 86637731

IUPACN-[2-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyanoamino]phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]-5-chlorothiophene-2-carboxamide
SMILESCC(C)(C)[Si](C)(C)OCCN(C#N)c1ccc(NC(=O)c2ccc(C(F)(F)F)cc2NC(=O)c2ccc(Cl)s2)cc1
InChIInChI=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)
InChIKeySFHCTMYGTLRYDH-UHFFFAOYSA-N
MW623.17 g/mol
LogP8.23
Rot. Bonds9

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 NameN-[2-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyanoamino]phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]-5-chlorothiophene-2-carboxamide
PubChem CID86637731
Molecular FormulaC28H30ClF3N4O3SSi
Molecular Weight623.17 g/mol
Exact Mass622.14
IUPAC NameN-[2-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-cyanoamino]phenyl]carbamoyl]-5-(trifluoromethyl)phenyl]-5-chlorothiophene-2-carboxamide
SMILESCC(C)(C)[Si](C)(C)OCCN(C#N)c1ccc(NC(=O)c2ccc(C(F)(F)F)cc2NC(=O)c2ccc(Cl)s2)cc1
InChIInChI=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)
InChIKeySFHCTMYGTLRYDH-UHFFFAOYSA-N
XLogP8.23
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.17
LogP ≤ 58.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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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).