O-(cyclopropylmethyl) N-[3-ethylsulfanyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamothioate

C22H21F3N6OS2 — CID 138533572

About O-(cyclopropylmethyl) N-[3-ethylsulfanyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamothioate

O-(cyclopropylmethyl) N-[3-ethylsulfanyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamothioate (PubChem CID 138533572) has the molecular formula C22H21F3N6OS2 and a molecular weight of 506.58 g/mol. Its IUPAC name is O-(cyclopropylmethyl) N-[3-ethylsulfanyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamothioate.

Molecular Properties

• Compound Name: O-(cyclopropylmethyl) N-[3-ethylsulfanyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamothioate
• PubChem CID: 138533572
• Molecular Formula: C22H21F3N6OS2
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.12
• IUPAC Name: O-(cyclopropylmethyl) N-[3-ethylsulfanyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamothioate
• SMILES: CCSc1c(-c2nc3cc(C(F)(F)F)cnc3n2C)nc2cc(NC(=S)OCC3CC3)ccn12
• InChI: InChI=1S/C22H21F3N6OS2/c1-3-34-20-17(19-28-15-8-13(22(23,24)25)10-26-18(15)30(19)2)29-16-9-14(6-7-31(16)20)27-21(33)32-11-12-4-5-12/h6-10,12H,3-5,11H2,1-2H3,(H,27,33)
• InChIKey: UCYZSSWQQYBTDT-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 69.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of O-(cyclopropylmethyl) N-[3-ethylsulfanyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamothioate?

The IUPAC name of O-(cyclopropylmethyl) N-[3-ethylsulfanyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamothioate (CID 138533572) is O-(cyclopropylmethyl) N-[3-ethylsulfanyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamothioate.

What is the SMILES notation for O-(cyclopropylmethyl) N-[3-ethylsulfanyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamothioate?

The canonical SMILES for O-(cyclopropylmethyl) N-[3-ethylsulfanyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamothioate is CCSc1c(-c2nc3cc(C(F)(F)F)cnc3n2C)nc2cc(NC(=S)OCC3CC3)ccn12.

What is the InChIKey of O-(cyclopropylmethyl) N-[3-ethylsulfanyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamothioate?

The InChIKey is UCYZSSWQQYBTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6OS2/c1-3-34-20-17(19-28-15-8-13(22(23,24)25)10-26-18(15)30(19)2)29-16-9-14(6-7-31(16)20)27-21(33)32-11-12-4-5-12/h6-10,12H,3-5,11H2,1-2H3,(H,27,33).

What are the key properties of O-(cyclopropylmethyl) N-[3-ethylsulfanyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamothioate?

O-(cyclopropylmethyl) N-[3-ethylsulfanyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamothioate has a molecular weight of 506.58 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for O-(cyclopropylmethyl) N-[3-ethylsulfanyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]imidazo[1,2-a]pyridin-7-yl]carbamothioate is sourced from PubChem (CID 138533572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).