1-cyclopropyl-6-fluoro-7-(4-hydroxyimino-6,7-dihydro-5H-1-benzothiophen-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid

C20H16FN3O4S — CID 85074751

IUPAC1-cyclopropyl-6-fluoro-7-(4-hydroxyimino-6,7-dihydro-5H-1-benzothiophen-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2nc(-c3cc4c(s3)CCCC4=NO)c(F)cc2c1=O
InChIInChI=1S/C20H16FN3O4S/c21-13-6-11-18(25)12(20(26)27)8-24(9-4-5-9)19(11)22-17(13)16-7-10-14(23-28)2-1-3-15(10)29-16/h6-9,28H,1-5H2,(H,26,27)
InChIKeyQIMZEFWFHORPDT-UHFFFAOYSA-N
MW413.43 g/mol
LogP3.81
Rot. Bonds3

About 1-cyclopropyl-6-fluoro-7-(4-hydroxyimino-6,7-dihydro-5H-1-benzothiophen-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid

1-cyclopropyl-6-fluoro-7-(4-hydroxyimino-6,7-dihydro-5H-1-benzothiophen-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 85074751) has the molecular formula C20H16FN3O4S and a molecular weight of 413.43 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-(4-hydroxyimino-6,7-dihydro-5H-1-benzothiophen-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-7-(4-hydroxyimino-6,7-dihydro-5H-1-benzothiophen-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
PubChem CID85074751
Molecular FormulaC20H16FN3O4S
Molecular Weight413.43 g/mol
Exact Mass413.08
IUPAC Name1-cyclopropyl-6-fluoro-7-(4-hydroxyimino-6,7-dihydro-5H-1-benzothiophen-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESO=C(O)c1cn(C2CC2)c2nc(-c3cc4c(s3)CCCC4=NO)c(F)cc2c1=O
InChIInChI=1S/C20H16FN3O4S/c21-13-6-11-18(25)12(20(26)27)8-24(9-4-5-9)19(11)22-17(13)16-7-10-14(23-28)2-1-3-15(10)29-16/h6-9,28H,1-5H2,(H,26,27)
InChIKeyQIMZEFWFHORPDT-UHFFFAOYSA-N
XLogP3.81
TPSA104.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-cyclopropyl-6-fluoro-7-(4-hydroxyimino-6,7-dihydro-5H-1-benzothiophen-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic 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

7-[4-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 70136708
1-cyclopropyl-8-methoxy-4-oxo-7-[(4E)-4-pyrrolidin-1-ylimino-6,7-dihydro-5H-1-benzothiophen-2-yl]quinoline-3-carboxylic acid
CID 70134052
1-cyclopropyl-6-fluoro-4-oxo-7-pyrrol-1-yl-1,8-naphthyridine-3-carboxylic acid
CID 70462520
8-chloro-1-cyclopropyl-7-fluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 14700556
1-cyclopropyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 13471156
7-(4-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 70135285
1-cyclopropyl-6-fluoro-4-oxo-7-(3-pyrimidin-2-ylpyrrolidin-1-yl)-1,8-naphthyridine-3-carboxylic acid
CID 19959049
1-cyclopropyl-6-fluoro-7-[3-(hydroxymethylimino)pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 71080635
8-(3-aminoazetidin-1-yl)-1-cyclopropyl-7,9-difluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 19423819
7-[3-(aminomethyl)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid;hydrochloride
CID 70383090
7-[(1R,5S,6S)-6-amino-3-azabicyclo[3.2.0]heptan-3-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 22862065
1-cyclopropyl-6-fluoro-7-[(1S,5S,6S)-6-hydroxy-1-methyl-3-azabicyclo[3.2.0]heptan-3-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 67764507

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-7-(4-hydroxyimino-6,7-dihydro-5H-1-benzothiophen-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-6-fluoro-7-(4-hydroxyimino-6,7-dihydro-5H-1-benzothiophen-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 85074751) is 1-cyclopropyl-6-fluoro-7-(4-hydroxyimino-6,7-dihydro-5H-1-benzothiophen-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-7-(4-hydroxyimino-6,7-dihydro-5H-1-benzothiophen-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-6-fluoro-7-(4-hydroxyimino-6,7-dihydro-5H-1-benzothiophen-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid is O=C(O)c1cn(C2CC2)c2nc(-c3cc4c(s3)CCCC4=NO)c(F)cc2c1=O.
What is the InChIKey of 1-cyclopropyl-6-fluoro-7-(4-hydroxyimino-6,7-dihydro-5H-1-benzothiophen-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is QIMZEFWFHORPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O4S/c21-13-6-11-18(25)12(20(26)27)8-24(9-4-5-9)19(11)22-17(13)16-7-10-14(23-28)2-1-3-15(10)29-16/h6-9,28H,1-5H2,(H,26,27).
What are the key properties of 1-cyclopropyl-6-fluoro-7-(4-hydroxyimino-6,7-dihydro-5H-1-benzothiophen-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid?
1-cyclopropyl-6-fluoro-7-(4-hydroxyimino-6,7-dihydro-5H-1-benzothiophen-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 413.43 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-7-(4-hydroxyimino-6,7-dihydro-5H-1-benzothiophen-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 85074751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).