butane;6-[(2-chloro-6-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxo-7-sulfanylquinoline-3-carboxylic acid

C23H25ClFNO4S — CID 143139587

IUPACbutane;6-[(2-chloro-6-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxo-7-sulfanylquinoline-3-carboxylic acid
SMILESCCCC.O=C(O)c1cn(CCO)c2cc(S)c(Cc3c(F)cccc3Cl)cc2c1=O
InChIInChI=1S/C19H15ClFNO4S.C4H10/c20-14-2-1-3-15(21)11(14)6-10-7-12-16(8-17(10)27)22(4-5-23)9-13(18(12)24)19(25)26;1-3-4-2/h1-3,7-9,23,27H,4-6H2,(H,25,26);3-4H2,1-2H3
InChIKeyHZPVRCHQDLRUEQ-UHFFFAOYSA-N
MW465.97 g/mol
LogP5.17
Rot. Bonds6

About butane;6-[(2-chloro-6-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxo-7-sulfanylquinoline-3-carboxylic acid

butane;6-[(2-chloro-6-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxo-7-sulfanylquinoline-3-carboxylic acid (PubChem CID 143139587) has the molecular formula C23H25ClFNO4S and a molecular weight of 465.97 g/mol. Its IUPAC name is butane;6-[(2-chloro-6-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxo-7-sulfanylquinoline-3-carboxylic acid.

Molecular Properties

Compound Namebutane;6-[(2-chloro-6-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxo-7-sulfanylquinoline-3-carboxylic acid
PubChem CID143139587
Molecular FormulaC23H25ClFNO4S
Molecular Weight465.97 g/mol
Exact Mass465.12
IUPAC Namebutane;6-[(2-chloro-6-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxo-7-sulfanylquinoline-3-carboxylic acid
SMILESCCCC.O=C(O)c1cn(CCO)c2cc(S)c(Cc3c(F)cccc3Cl)cc2c1=O
InChIInChI=1S/C19H15ClFNO4S.C4H10/c20-14-2-1-3-15(21)11(14)6-10-7-12-16(8-17(10)27)22(4-5-23)9-13(18(12)24)19(25)26;1-3-4-2/h1-3,7-9,23,27H,4-6H2,(H,25,26);3-4H2,1-2H3
InChIKeyHZPVRCHQDLRUEQ-UHFFFAOYSA-N
XLogP5.17
TPSA79.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.97
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze butane;6-[(2-chloro-6-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxo-7-sulfanylquinoline-3-carboxylic acid with MolForge

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Related Compounds

7-fluoro-6-[(2-fluoro-3-iodophenyl)methyl]-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
CID 70807612
7-chloro-6-fluoro-4-oxo-1-pentylquinoline-3-carboxylic acid
CID 70388176
1-butyl-6-[(3-chloro-2-fluorophenyl)methyl]-7-(2-methylpropyl)-4-oxoquinoline-3-carboxylic acid
CID 142898775
1-[(2-chloro-6-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 56771888
6-[(2,3-dichlorophenyl)methyl]-8-fluoro-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
CID 5276969
6-[(3-chloro-2-fluorophenyl)methyl]-7-(cyclohexylmethoxy)-1-(2-hydroxyethyl)-4-oxoquinoline-3-carboxylic acid
CID 5277095
1-ethyl-6-fluoro-7-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 12733930
6-chloro-4-oxo-1-pentylquinoline-3-carboxylic acid
CID 23635151
6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 58334723
7-bromo-1-[(2,6-difluorophenyl)methyl]-6-methyl-4-oxoquinoline-3-carboxylic acid
CID 23505912
6-fluoro-7-(4-hydroxypiperazin-1-yl)-4-oxo-1-propylquinoline-3-carboxylic acid
CID 70438217
6-[(3-chloro-2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-7-(3-hydroxypropyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 70992591

Frequently Asked Questions

What is the IUPAC name of butane;6-[(2-chloro-6-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxo-7-sulfanylquinoline-3-carboxylic acid?
The IUPAC name of butane;6-[(2-chloro-6-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxo-7-sulfanylquinoline-3-carboxylic acid (CID 143139587) is butane;6-[(2-chloro-6-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxo-7-sulfanylquinoline-3-carboxylic acid.
What is the SMILES notation for butane;6-[(2-chloro-6-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxo-7-sulfanylquinoline-3-carboxylic acid?
The canonical SMILES for butane;6-[(2-chloro-6-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxo-7-sulfanylquinoline-3-carboxylic acid is CCCC.O=C(O)c1cn(CCO)c2cc(S)c(Cc3c(F)cccc3Cl)cc2c1=O.
What is the InChIKey of butane;6-[(2-chloro-6-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxo-7-sulfanylquinoline-3-carboxylic acid?
The InChIKey is HZPVRCHQDLRUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFNO4S.C4H10/c20-14-2-1-3-15(21)11(14)6-10-7-12-16(8-17(10)27)22(4-5-23)9-13(18(12)24)19(25)26;1-3-4-2/h1-3,7-9,23,27H,4-6H2,(H,25,26);3-4H2,1-2H3.
What are the key properties of butane;6-[(2-chloro-6-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxo-7-sulfanylquinoline-3-carboxylic acid?
butane;6-[(2-chloro-6-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxo-7-sulfanylquinoline-3-carboxylic acid has a molecular weight of 465.97 g/mol, XLogP of 5.17, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butane;6-[(2-chloro-6-fluorophenyl)methyl]-1-(2-hydroxyethyl)-4-oxo-7-sulfanylquinoline-3-carboxylic acid is sourced from PubChem (CID 143139587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).