ethyl N-[2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-oxo-1-sulfanylidene-4,5-dihydro-3aH-imidazo[1,5-a]quinolin-7-yl]carbamate

C21H16F3N5O3S — CID 162665685

About ethyl N-[2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-oxo-1-sulfanylidene-4,5-dihydro-3aH-imidazo[1,5-a]quinolin-7-yl]carbamate

ethyl N-[2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-oxo-1-sulfanylidene-4,5-dihydro-3aH-imidazo[1,5-a]quinolin-7-yl]carbamate (PubChem CID 162665685) has the molecular formula C21H16F3N5O3S and a molecular weight of 475.45 g/mol. Its IUPAC name is ethyl N-[2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-oxo-1-sulfanylidene-4,5-dihydro-3aH-imidazo[1,5-a]quinolin-7-yl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-oxo-1-sulfanylidene-4,5-dihydro-3aH-imidazo[1,5-a]quinolin-7-yl]carbamate
• PubChem CID: 162665685
• Molecular Formula: C21H16F3N5O3S
• Molecular Weight: 475.45 g/mol
• Exact Mass: 475.09
• IUPAC Name: ethyl N-[2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-oxo-1-sulfanylidene-4,5-dihydro-3aH-imidazo[1,5-a]quinolin-7-yl]carbamate
• SMILES: CCOC(=O)Nc1ccc2c(c1)CCC1C(=O)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=S)N21
• InChI: InChI=1S/C21H16F3N5O3S/c1-2-32-19(31)27-12-4-6-16-11(7-12)3-5-17-18(30)28(20(33)29(16)17)13-8-14(21(22,23)24)15(9-25)26-10-13/h4,6-8,10,17H,2-3,5H2,1H3,(H,27,31)
• InChIKey: GYQLNONHDRBAEV-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 98.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.45
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-oxo-1-sulfanylidene-4,5-dihydro-3aH-imidazo[1,5-a]quinolin-7-yl]carbamate?

The IUPAC name of ethyl N-[2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-oxo-1-sulfanylidene-4,5-dihydro-3aH-imidazo[1,5-a]quinolin-7-yl]carbamate (CID 162665685) is ethyl N-[2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-oxo-1-sulfanylidene-4,5-dihydro-3aH-imidazo[1,5-a]quinolin-7-yl]carbamate.

What is the SMILES notation for ethyl N-[2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-oxo-1-sulfanylidene-4,5-dihydro-3aH-imidazo[1,5-a]quinolin-7-yl]carbamate?

The canonical SMILES for ethyl N-[2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-oxo-1-sulfanylidene-4,5-dihydro-3aH-imidazo[1,5-a]quinolin-7-yl]carbamate is CCOC(=O)Nc1ccc2c(c1)CCC1C(=O)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=S)N21.

What is the InChIKey of ethyl N-[2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-oxo-1-sulfanylidene-4,5-dihydro-3aH-imidazo[1,5-a]quinolin-7-yl]carbamate?

The InChIKey is GYQLNONHDRBAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O3S/c1-2-32-19(31)27-12-4-6-16-11(7-12)3-5-17-18(30)28(20(33)29(16)17)13-8-14(21(22,23)24)15(9-25)26-10-13/h4,6-8,10,17H,2-3,5H2,1H3,(H,27,31).

What are the key properties of ethyl N-[2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-oxo-1-sulfanylidene-4,5-dihydro-3aH-imidazo[1,5-a]quinolin-7-yl]carbamate?

ethyl N-[2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-oxo-1-sulfanylidene-4,5-dihydro-3aH-imidazo[1,5-a]quinolin-7-yl]carbamate has a molecular weight of 475.45 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[2-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-oxo-1-sulfanylidene-4,5-dihydro-3aH-imidazo[1,5-a]quinolin-7-yl]carbamate is sourced from PubChem (CID 162665685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).