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

C27H30Cl2N4O3SSi — CID 59140512

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

N-[2-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]carbamoyl]-5-chlorophenyl]-5-chlorothiophene-2-carboxamide (PubChem CID 59140512) has the molecular formula C27H30Cl2N4O3SSi and a molecular weight of 589.62 g/mol. Its IUPAC name is N-[2-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]carbamoyl]-5-chlorophenyl]-5-chlorothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]carbamoyl]-5-chlorophenyl]-5-chlorothiophene-2-carboxamide
• PubChem CID: 59140512
• Molecular Formula: C27H30Cl2N4O3SSi
• Molecular Weight: 589.62 g/mol
• Exact Mass: 588.12
• IUPAC Name: N-[2-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]carbamoyl]-5-chlorophenyl]-5-chlorothiophene-2-carboxamide
• SMILES: [C-]#[N+]N(CCO[Si](C)(C)C(C)(C)C)c1ccc(NC(=O)c2ccc(Cl)cc2NC(=O)c2ccc(Cl)s2)cc1
• InChI: InChI=1S/C27H30Cl2N4O3SSi/c1-27(2,3)38(5,6)36-16-15-33(30-4)20-10-8-19(9-11-20)31-25(34)21-12-7-18(28)17-22(21)32-26(35)23-13-14-24(29)37-23/h7-14,17H,15-16H2,1-3,5-6H3,(H,31,34)(H,32,35)
• InChIKey: VAQVTSXWWRIRON-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 75.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.62
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[2-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]carbamoyl]-5-chlorophenyl]-5-chlorothiophene-2-carboxamide (CID 59140512) is N-[2-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]carbamoyl]-5-chlorophenyl]-5-chlorothiophene-2-carboxamide.

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

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

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

The InChIKey is VAQVTSXWWRIRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N4O3SSi/c1-27(2,3)38(5,6)36-16-15-33(30-4)20-10-8-19(9-11-20)31-25(34)21-12-7-18(28)17-22(21)32-26(35)23-13-14-24(29)37-23/h7-14,17H,15-16H2,1-3,5-6H3,(H,31,34)(H,32,35).

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

N-[2-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]carbamoyl]-5-chlorophenyl]-5-chlorothiophene-2-carboxamide has a molecular weight of 589.62 g/mol, XLogP of 8.22, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]carbamoyl]-5-chlorophenyl]-5-chlorothiophene-2-carboxamide is sourced from PubChem (CID 59140512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).