2-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)-3-fluoro-3-(4-methoxyphenyl)sulfanylpropanoic acid

C22H17F4NO6S — CID 134879802

IUPAC2-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)-3-fluoro-3-(4-methoxyphenyl)sulfanylpropanoic acid
SMILESCCOC(=O)c1cn(C(C(=O)O)C(F)Sc2ccc(OC)cc2)c2c(F)c(F)c(F)cc2c1=O
InChIInChI=1S/C22H17F4NO6S/c1-3-33-22(31)13-9-27(17-12(19(13)28)8-14(23)15(24)16(17)25)18(21(29)30)20(26)34-11-6-4-10(32-2)5-7-11/h4-9,18,20H,3H2,1-2H3,(H,29,30)
InChIKeyYYZAVPIQRHMBKW-UHFFFAOYSA-N
MW499.44 g/mol
LogP4.32
Rot. Bonds8

About 2-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)-3-fluoro-3-(4-methoxyphenyl)sulfanylpropanoic acid

2-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)-3-fluoro-3-(4-methoxyphenyl)sulfanylpropanoic acid (PubChem CID 134879802) has the molecular formula C22H17F4NO6S and a molecular weight of 499.44 g/mol. Its IUPAC name is 2-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)-3-fluoro-3-(4-methoxyphenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)-3-fluoro-3-(4-methoxyphenyl)sulfanylpropanoic acid
PubChem CID134879802
Molecular FormulaC22H17F4NO6S
Molecular Weight499.44 g/mol
Exact Mass499.07
IUPAC Name2-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)-3-fluoro-3-(4-methoxyphenyl)sulfanylpropanoic acid
SMILESCCOC(=O)c1cn(C(C(=O)O)C(F)Sc2ccc(OC)cc2)c2c(F)c(F)c(F)cc2c1=O
InChIInChI=1S/C22H17F4NO6S/c1-3-33-22(31)13-9-27(17-12(19(13)28)8-14(23)15(24)16(17)25)18(21(29)30)20(26)34-11-6-4-10(32-2)5-7-11/h4-9,18,20H,3H2,1-2H3,(H,29,30)
InChIKeyYYZAVPIQRHMBKW-UHFFFAOYSA-N
XLogP4.32
TPSA94.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.44
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)-3-fluoro-3-(4-methoxyphenyl)sulfanylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 6,7,8-trifluoro-1-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylate
CID 23359023
ethyl 1-but-3-en-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 15717523
ethyl 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 14099128
ethyl 1-acetamido-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 141213468
ethyl 6,7,8-trifluoro-1-(methylcarbamoyl)-4-oxoquinoline-3-carboxylate
CID 141456927
ethyl 6,7,8-trifluoro-1-[hydroxymethyl(methyl)amino]-4-oxoquinoline-3-carboxylate
CID 11067470
ethyl 1-(3-chloroprop-1-en-2-yl)-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 15094162
ethyl 1-[(4-bromophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 10765548
ethyl 5,6,7-trifluoro-4-oxo-1-propan-2-ylquinoline-3-carboxylate
CID 167360941
ethyl 8-chloro-1-[5-chloro-3-fluoro-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 22121268
ethyl 1-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 10737875
sodium (E)-2-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)prop-1-en-1-olate
CID 134869628

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)-3-fluoro-3-(4-methoxyphenyl)sulfanylpropanoic acid?
The IUPAC name of 2-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)-3-fluoro-3-(4-methoxyphenyl)sulfanylpropanoic acid (CID 134879802) is 2-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)-3-fluoro-3-(4-methoxyphenyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)-3-fluoro-3-(4-methoxyphenyl)sulfanylpropanoic acid?
The canonical SMILES for 2-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)-3-fluoro-3-(4-methoxyphenyl)sulfanylpropanoic acid is CCOC(=O)c1cn(C(C(=O)O)C(F)Sc2ccc(OC)cc2)c2c(F)c(F)c(F)cc2c1=O.
What is the InChIKey of 2-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)-3-fluoro-3-(4-methoxyphenyl)sulfanylpropanoic acid?
The InChIKey is YYZAVPIQRHMBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4NO6S/c1-3-33-22(31)13-9-27(17-12(19(13)28)8-14(23)15(24)16(17)25)18(21(29)30)20(26)34-11-6-4-10(32-2)5-7-11/h4-9,18,20H,3H2,1-2H3,(H,29,30).
What are the key properties of 2-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)-3-fluoro-3-(4-methoxyphenyl)sulfanylpropanoic acid?
2-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)-3-fluoro-3-(4-methoxyphenyl)sulfanylpropanoic acid has a molecular weight of 499.44 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)-3-fluoro-3-(4-methoxyphenyl)sulfanylpropanoic acid is sourced from PubChem (CID 134879802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).