5-[6-[(4-tert-butyl-3-fluorophenyl)sulfanylamino]-2,3-dichlorophenyl]quinoline-8-carboxylic acid

C26H21Cl2FN2O2S — CID 144857661

IUPAC5-[6-[(4-tert-butyl-3-fluorophenyl)sulfanylamino]-2,3-dichlorophenyl]quinoline-8-carboxylic acid
SMILESCC(C)(C)c1ccc(SNc2ccc(Cl)c(Cl)c2-c2ccc(C(=O)O)c3ncccc23)cc1F
InChIInChI=1S/C26H21Cl2FN2O2S/c1-26(2,3)18-9-6-14(13-20(18)29)34-31-21-11-10-19(27)23(28)22(21)15-7-8-17(25(32)33)24-16(15)5-4-12-30-24/h4-13,31H,1-3H3,(H,32,33)
InChIKeyIZWFQFINHJIJQN-UHFFFAOYSA-N
MW515.44 g/mol
LogP8.46
Rot. Bonds5

About 5-[6-[(4-tert-butyl-3-fluorophenyl)sulfanylamino]-2,3-dichlorophenyl]quinoline-8-carboxylic acid

5-[6-[(4-tert-butyl-3-fluorophenyl)sulfanylamino]-2,3-dichlorophenyl]quinoline-8-carboxylic acid (PubChem CID 144857661) has the molecular formula C26H21Cl2FN2O2S and a molecular weight of 515.44 g/mol. Its IUPAC name is 5-[6-[(4-tert-butyl-3-fluorophenyl)sulfanylamino]-2,3-dichlorophenyl]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name5-[6-[(4-tert-butyl-3-fluorophenyl)sulfanylamino]-2,3-dichlorophenyl]quinoline-8-carboxylic acid
PubChem CID144857661
Molecular FormulaC26H21Cl2FN2O2S
Molecular Weight515.44 g/mol
Exact Mass514.07
IUPAC Name5-[6-[(4-tert-butyl-3-fluorophenyl)sulfanylamino]-2,3-dichlorophenyl]quinoline-8-carboxylic acid
SMILESCC(C)(C)c1ccc(SNc2ccc(Cl)c(Cl)c2-c2ccc(C(=O)O)c3ncccc23)cc1F
InChIInChI=1S/C26H21Cl2FN2O2S/c1-26(2,3)18-9-6-14(13-20(18)29)34-31-21-11-10-19(27)23(28)22(21)15-7-8-17(25(32)33)24-16(15)5-4-12-30-24/h4-13,31H,1-3H3,(H,32,33)
InChIKeyIZWFQFINHJIJQN-UHFFFAOYSA-N
XLogP8.46
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.44
LogP ≤ 58.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[6-(4-tert-butyl-3-fluoro-N-sulfinatoanilino)-2,3-dichlorophenyl]-8-carboxyquinoline
CID 175003395
5-(2,6-dichloro-3,5-dimethoxyphenyl)quinoline-8-carboxylic acid;sulfuryl dichloride
CID 87202475
5-[6-(4-tert-butyl-3-fluoro-N-sulfinatoanilino)-2,2-difluoro-1,3-benzodioxol-5-yl]-8-carboxyquinoline
CID 175003848
5-fluoro-2-[(8-fluoroquinolin-5-yl)sulfonylamino]benzoic acid
CID 55676538
2-(2-fluoro-4-methylanilino)sulfanylpyridine-3-carboxylic acid
CID 94674424
3-[(5-chloroquinolin-8-yl)amino]-2-hydroxy-2-methylpropanoic acid
CID 116783958
8-chloroquinoline-7-carboxylic acid
CID 70925417
N-(8-chloroquinolin-5-yl)-2,2,3,3-tetrafluoropropanamide
CID 103732428
5-chloro-8-hydroxyquinoline-7-carboxylic acid
CID 14534767
2-[(5-chloroquinolin-8-yl)amino]acetic acid
CID 116783965
5-fluoro-2-(quinolin-8-ylsulfonylamino)benzoic acid
CID 22398672
5-(2,6-dichloro-3,5-dimethoxyphenyl)quinoline-8-carboxylic acid;5-(diethylaminomethyl)-1H-imidazole-2-carboxamide
CID 87509323

Frequently Asked Questions

What is the IUPAC name of 5-[6-[(4-tert-butyl-3-fluorophenyl)sulfanylamino]-2,3-dichlorophenyl]quinoline-8-carboxylic acid?
The IUPAC name of 5-[6-[(4-tert-butyl-3-fluorophenyl)sulfanylamino]-2,3-dichlorophenyl]quinoline-8-carboxylic acid (CID 144857661) is 5-[6-[(4-tert-butyl-3-fluorophenyl)sulfanylamino]-2,3-dichlorophenyl]quinoline-8-carboxylic acid.
What is the SMILES notation for 5-[6-[(4-tert-butyl-3-fluorophenyl)sulfanylamino]-2,3-dichlorophenyl]quinoline-8-carboxylic acid?
The canonical SMILES for 5-[6-[(4-tert-butyl-3-fluorophenyl)sulfanylamino]-2,3-dichlorophenyl]quinoline-8-carboxylic acid is CC(C)(C)c1ccc(SNc2ccc(Cl)c(Cl)c2-c2ccc(C(=O)O)c3ncccc23)cc1F.
What is the InChIKey of 5-[6-[(4-tert-butyl-3-fluorophenyl)sulfanylamino]-2,3-dichlorophenyl]quinoline-8-carboxylic acid?
The InChIKey is IZWFQFINHJIJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2FN2O2S/c1-26(2,3)18-9-6-14(13-20(18)29)34-31-21-11-10-19(27)23(28)22(21)15-7-8-17(25(32)33)24-16(15)5-4-12-30-24/h4-13,31H,1-3H3,(H,32,33).
What are the key properties of 5-[6-[(4-tert-butyl-3-fluorophenyl)sulfanylamino]-2,3-dichlorophenyl]quinoline-8-carboxylic acid?
5-[6-[(4-tert-butyl-3-fluorophenyl)sulfanylamino]-2,3-dichlorophenyl]quinoline-8-carboxylic acid has a molecular weight of 515.44 g/mol, XLogP of 8.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(4-tert-butyl-3-fluorophenyl)sulfanylamino]-2,3-dichlorophenyl]quinoline-8-carboxylic acid is sourced from PubChem (CID 144857661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).