(2,2,2-trifluoroacetyl) 6-[2-(2-aminoethoxy)ethylsulfanyl]-1-(dimethylamino)-4-oxoquinoline-3-carboxylate

C18H20F3N3O5S — CID 87505522

IUPAC(2,2,2-trifluoroacetyl) 6-[2-(2-aminoethoxy)ethylsulfanyl]-1-(dimethylamino)-4-oxoquinoline-3-carboxylate
SMILESCN(C)n1cc(C(=O)OC(=O)C(F)(F)F)c(=O)c2cc(SCCOCCN)ccc21
InChIInChI=1S/C18H20F3N3O5S/c1-23(2)24-10-13(16(26)29-17(27)18(19,20)21)15(25)12-9-11(3-4-14(12)24)30-8-7-28-6-5-22/h3-4,9-10H,5-8,22H2,1-2H3
InChIKeyMKYZTUYQPSCMIW-UHFFFAOYSA-N
MW447.44 g/mol
LogP1.51
Rot. Bonds8

About (2,2,2-trifluoroacetyl) 6-[2-(2-aminoethoxy)ethylsulfanyl]-1-(dimethylamino)-4-oxoquinoline-3-carboxylate

(2,2,2-trifluoroacetyl) 6-[2-(2-aminoethoxy)ethylsulfanyl]-1-(dimethylamino)-4-oxoquinoline-3-carboxylate (PubChem CID 87505522) has the molecular formula C18H20F3N3O5S and a molecular weight of 447.44 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 6-[2-(2-aminoethoxy)ethylsulfanyl]-1-(dimethylamino)-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 6-[2-(2-aminoethoxy)ethylsulfanyl]-1-(dimethylamino)-4-oxoquinoline-3-carboxylate
PubChem CID87505522
Molecular FormulaC18H20F3N3O5S
Molecular Weight447.44 g/mol
Exact Mass447.11
IUPAC Name(2,2,2-trifluoroacetyl) 6-[2-(2-aminoethoxy)ethylsulfanyl]-1-(dimethylamino)-4-oxoquinoline-3-carboxylate
SMILESCN(C)n1cc(C(=O)OC(=O)C(F)(F)F)c(=O)c2cc(SCCOCCN)ccc21
InChIInChI=1S/C18H20F3N3O5S/c1-23(2)24-10-13(16(26)29-17(27)18(19,20)21)15(25)12-9-11(3-4-14(12)24)30-8-7-28-6-5-22/h3-4,9-10H,5-8,22H2,1-2H3
InChIKeyMKYZTUYQPSCMIW-UHFFFAOYSA-N
XLogP1.51
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 6-[2-(2-aminoethoxy)ethylsulfanyl]-1-(dimethylamino)-4-oxoquinoline-3-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 6-[2-(2-aminoethoxy)ethylsulfanyl]-1-(dimethylamino)-4-oxoquinoline-3-carboxylate (CID 87505522) is (2,2,2-trifluoroacetyl) 6-[2-(2-aminoethoxy)ethylsulfanyl]-1-(dimethylamino)-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 6-[2-(2-aminoethoxy)ethylsulfanyl]-1-(dimethylamino)-4-oxoquinoline-3-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 6-[2-(2-aminoethoxy)ethylsulfanyl]-1-(dimethylamino)-4-oxoquinoline-3-carboxylate is CN(C)n1cc(C(=O)OC(=O)C(F)(F)F)c(=O)c2cc(SCCOCCN)ccc21.
What is the InChIKey of (2,2,2-trifluoroacetyl) 6-[2-(2-aminoethoxy)ethylsulfanyl]-1-(dimethylamino)-4-oxoquinoline-3-carboxylate?
The InChIKey is MKYZTUYQPSCMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O5S/c1-23(2)24-10-13(16(26)29-17(27)18(19,20)21)15(25)12-9-11(3-4-14(12)24)30-8-7-28-6-5-22/h3-4,9-10H,5-8,22H2,1-2H3.
What are the key properties of (2,2,2-trifluoroacetyl) 6-[2-(2-aminoethoxy)ethylsulfanyl]-1-(dimethylamino)-4-oxoquinoline-3-carboxylate?
(2,2,2-trifluoroacetyl) 6-[2-(2-aminoethoxy)ethylsulfanyl]-1-(dimethylamino)-4-oxoquinoline-3-carboxylate has a molecular weight of 447.44 g/mol, XLogP of 1.51, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 6-[2-(2-aminoethoxy)ethylsulfanyl]-1-(dimethylamino)-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 87505522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).