7-(2-aminoethylsulfanyl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid

C15H13F3N2O3S — CID 14555044

IUPAC7-(2-aminoethylsulfanyl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid
SMILESNCCSc1c(F)c(F)c2c(=O)c(C(=O)O)cn(C3CC3)c2c1F
InChIInChI=1S/C15H13F3N2O3S/c16-9-8-12(11(18)14(10(9)17)24-4-3-19)20(6-1-2-6)5-7(13(8)21)15(22)23/h5-6H,1-4,19H2,(H,22,23)
InChIKeyDXFAVAQWQWGRFK-UHFFFAOYSA-N
MW358.34 g/mol
LogP2.50
Rot. Bonds5

About 7-(2-aminoethylsulfanyl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid

7-(2-aminoethylsulfanyl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 14555044) has the molecular formula C15H13F3N2O3S and a molecular weight of 358.34 g/mol. Its IUPAC name is 7-(2-aminoethylsulfanyl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-(2-aminoethylsulfanyl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid
PubChem CID14555044
Molecular FormulaC15H13F3N2O3S
Molecular Weight358.34 g/mol
Exact Mass358.06
IUPAC Name7-(2-aminoethylsulfanyl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid
SMILESNCCSc1c(F)c(F)c2c(=O)c(C(=O)O)cn(C3CC3)c2c1F
InChIInChI=1S/C15H13F3N2O3S/c16-9-8-12(11(18)14(10(9)17)24-4-3-19)20(6-1-2-6)5-7(13(8)21)15(22)23/h5-6H,1-4,19H2,(H,22,23)
InChIKeyDXFAVAQWQWGRFK-UHFFFAOYSA-N
XLogP2.50
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 7-(2-aminoethylsulfanyl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

7-(2-aminoethylsulfanyl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 70397908
5-bromo-1-cyclopropyl-7,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 19379734
5-amino-7-tert-butyl-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 20773338
8-chloro-1-cyclopropyl-6-fluoro-7-[2-(methylamino)ethylsulfanyl]-4-oxoquinoline-3-carboxylic acid
CID 14661913
5-amino-1-cyclopropyl-6,8-difluoro-4-oxo-7-pyrrolidin-3-ylsulfanylquinoline-3-carboxylic acid
CID 139724689
7-[(3R,4S)-3-amino-4-(fluoromethyl)-3-methylpyrrolidin-1-yl]-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid
CID 14304596
7-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-5-methoxy-4-oxoquinoline-3-carboxylic acid
CID 21293068
5-amino-1-cyclopropyl-7-(1,5-dimethyl-3,6-diazabicyclo[3.1.0]hexan-3-yl)-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 88502547
1-cyclopropyl-6,8-difluoro-7-hydroxy-4-oxoquinoline-3-carboxylic acid
CID 15636877
5-amino-7-[(3S,4R)-3-(aminomethyl)-4-ethylpyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 70395664
7-(2-amino-2-oxoethyl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 14422912
5-amino-7-(1-aminocyclopropyl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 10042562

Frequently Asked Questions

What is the IUPAC name of 7-(2-aminoethylsulfanyl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 7-(2-aminoethylsulfanyl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid (CID 14555044) is 7-(2-aminoethylsulfanyl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-(2-aminoethylsulfanyl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 7-(2-aminoethylsulfanyl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid is NCCSc1c(F)c(F)c2c(=O)c(C(=O)O)cn(C3CC3)c2c1F.
What is the InChIKey of 7-(2-aminoethylsulfanyl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid?
The InChIKey is DXFAVAQWQWGRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O3S/c16-9-8-12(11(18)14(10(9)17)24-4-3-19)20(6-1-2-6)5-7(13(8)21)15(22)23/h5-6H,1-4,19H2,(H,22,23).
What are the key properties of 7-(2-aminoethylsulfanyl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid?
7-(2-aminoethylsulfanyl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 358.34 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-aminoethylsulfanyl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 14555044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).