7-[1,1-difluoro-3-tri(propan-2-yl)silylprop-2-ynyl]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxyquinoline-3-carboxamide

C27H34F2N2O4SSi — CID 176549830

About 7-[1,1-difluoro-3-tri(propan-2-yl)silylprop-2-ynyl]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxyquinoline-3-carboxamide

7-[1,1-difluoro-3-tri(propan-2-yl)silylprop-2-ynyl]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxyquinoline-3-carboxamide (PubChem CID 176549830) has the molecular formula C27H34F2N2O4SSi and a molecular weight of 548.73 g/mol. Its IUPAC name is 7-[1,1-difluoro-3-tri(propan-2-yl)silylprop-2-ynyl]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxyquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 7-[1,1-difluoro-3-tri(propan-2-yl)silylprop-2-ynyl]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxyquinoline-3-carboxamide
• PubChem CID: 176549830
• Molecular Formula: C27H34F2N2O4SSi
• Molecular Weight: 548.73 g/mol
• Exact Mass: 548.20
• IUPAC Name: 7-[1,1-difluoro-3-tri(propan-2-yl)silylprop-2-ynyl]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxyquinoline-3-carboxamide
• SMILES: COc1nc2cc(C(F)(F)C#C[Si](C(C)C)(C(C)C)C(C)C)ccc2cc1C(=O)N[C@@H]1C=CS(=O)(=O)C1
• InChI: InChI=1S/C27H34F2N2O4SSi/c1-17(2)37(18(3)4,19(5)6)13-11-27(28,29)21-9-8-20-14-23(26(35-7)31-24(20)15-21)25(32)30-22-10-12-36(33,34)16-22/h8-10,12,14-15,17-19,22H,16H2,1-7H3,(H,30,32)/t22-/m1/s1
• InChIKey: LNHJYNWTSMUANQ-JOCHJYFZSA-N
• XLogP: 5.60
• TPSA: 85.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.73
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[1,1-difluoro-3-tri(propan-2-yl)silylprop-2-ynyl]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxyquinoline-3-carboxamide?

The IUPAC name of 7-[1,1-difluoro-3-tri(propan-2-yl)silylprop-2-ynyl]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxyquinoline-3-carboxamide (CID 176549830) is 7-[1,1-difluoro-3-tri(propan-2-yl)silylprop-2-ynyl]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxyquinoline-3-carboxamide.

What is the SMILES notation for 7-[1,1-difluoro-3-tri(propan-2-yl)silylprop-2-ynyl]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxyquinoline-3-carboxamide?

The canonical SMILES for 7-[1,1-difluoro-3-tri(propan-2-yl)silylprop-2-ynyl]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxyquinoline-3-carboxamide is COc1nc2cc(C(F)(F)C#C[Si](C(C)C)(C(C)C)C(C)C)ccc2cc1C(=O)N[C@@H]1C=CS(=O)(=O)C1.

What is the InChIKey of 7-[1,1-difluoro-3-tri(propan-2-yl)silylprop-2-ynyl]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxyquinoline-3-carboxamide?

The InChIKey is LNHJYNWTSMUANQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H34F2N2O4SSi/c1-17(2)37(18(3)4,19(5)6)13-11-27(28,29)21-9-8-20-14-23(26(35-7)31-24(20)15-21)25(32)30-22-10-12-36(33,34)16-22/h8-10,12,14-15,17-19,22H,16H2,1-7H3,(H,30,32)/t22-/m1/s1.

What are the key properties of 7-[1,1-difluoro-3-tri(propan-2-yl)silylprop-2-ynyl]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxyquinoline-3-carboxamide?

7-[1,1-difluoro-3-tri(propan-2-yl)silylprop-2-ynyl]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxyquinoline-3-carboxamide has a molecular weight of 548.73 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[1,1-difluoro-3-tri(propan-2-yl)silylprop-2-ynyl]-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-2-methoxyquinoline-3-carboxamide is sourced from PubChem (CID 176549830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).