2-(6-bromoquinolin-4-yl)sulfanylbutanoic acid;2-(6-bromoquinolin-4-yl)sulfanyl-2-methylpropanoic acid;2-(6-bromoquinolin-4-yl)sulfanylpropanoic acid;2-[6-(2-fluorophenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid;2-[6-(2-fluorophenyl)quinolin-4-yl]sulfanylpropanoic acid;2-[6-(4-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid

C95H83Br3F2N6O13S6 — CID 159702779

IUPAC2-(6-bromoquinolin-4-yl)sulfanylbutanoic acid;2-(6-bromoquinolin-4-yl)sulfanyl-2-methylpropanoic acid;2-(6-bromoquinolin-4-yl)sulfanylpropanoic acid;2-[6-(2-fluorophenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid;2-[6-(2-fluorophenyl)quinolin-4-yl]sulfanylpropanoic acid;2-[6-(4-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid
SMILESCC(C)(Sc1ccnc2ccc(-c3ccccc3F)cc12)C(=O)O.CC(C)(Sc1ccnc2ccc(Br)cc12)C(=O)O.CC(Sc1ccnc2ccc(-c3ccccc3F)cc12)C(=O)O.CC(Sc1ccnc2ccc(Br)cc12)C(=O)O.CCC(Sc1ccnc2ccc(Br)cc12)C(=O)O.COc1ccc(-c2ccc3nccc(SC(C)(C)C(=O)O)c3c2)cc1
InChIInChI=1S/C20H19NO3S.C19H16FNO2S.C18H14FNO2S.2C13H12BrNO2S.C12H10BrNO2S/c1-20(2,19(22)23)25-18-10-11-21-17-9-6-14(12-16(17)18)13-4-7-15(24-3)8-5-13;1-19(2,18(22)23)24-17-9-10-21-16-8-7-12(11-14(16)17)13-5-3-4-6-15(13)20;1-11(18(21)22)23-17-8-9-20-16-7-6-12(10-14(16)17)13-4-2-3-5-15(13)19;1-13(2,12(16)17)18-11-5-6-15-10-4-3-8(14)7-9(10)11;1-2-11(13(16)17)18-12-5-6-15-10-4-3-8(14)7-9(10)12;1-7(12(15)16)17-11-4-5-14-10-3-2-8(13)6-9(10)11/h4-12H,1-3H3,(H,22,23);3-11H,1-2H3,(H,22,23);2-11H,1H3,(H,21,22);3-7H,1-2H3,(H,16,17);3-7,11H,2H2,1H3,(H,16,17);2-7H,1H3,(H,15,16)
InChIKeyMXVJYKQGOFBLDQ-UHFFFAOYSA-N
MW1986.85 g/mol
LogP25.94
Rot. Bonds23

About 2-(6-bromoquinolin-4-yl)sulfanylbutanoic acid;2-(6-bromoquinolin-4-yl)sulfanyl-2-methylpropanoic acid;2-(6-bromoquinolin-4-yl)sulfanylpropanoic acid;2-[6-(2-fluorophenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid;2-[6-(2-fluorophenyl)quinolin-4-yl]sulfanylpropanoic acid;2-[6-(4-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid

2-(6-bromoquinolin-4-yl)sulfanylbutanoic acid;2-(6-bromoquinolin-4-yl)sulfanyl-2-methylpropanoic acid;2-(6-bromoquinolin-4-yl)sulfanylpropanoic acid;2-[6-(2-fluorophenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid;2-[6-(2-fluorophenyl)quinolin-4-yl]sulfanylpropanoic acid;2-[6-(4-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid (PubChem CID 159702779) has the molecular formula C95H83Br3F2N6O13S6 and a molecular weight of 1986.85 g/mol. Its IUPAC name is 2-(6-bromoquinolin-4-yl)sulfanylbutanoic acid;2-(6-bromoquinolin-4-yl)sulfanyl-2-methylpropanoic acid;2-(6-bromoquinolin-4-yl)sulfanylpropanoic acid;2-[6-(2-fluorophenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid;2-[6-(2-fluorophenyl)quinolin-4-yl]sulfanylpropanoic acid;2-[6-(4-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(6-bromoquinolin-4-yl)sulfanylbutanoic acid;2-(6-bromoquinolin-4-yl)sulfanyl-2-methylpropanoic acid;2-(6-bromoquinolin-4-yl)sulfanylpropanoic acid;2-[6-(2-fluorophenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid;2-[6-(2-fluorophenyl)quinolin-4-yl]sulfanylpropanoic acid;2-[6-(4-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid
PubChem CID159702779
Molecular FormulaC95H83Br3F2N6O13S6
Molecular Weight1986.85 g/mol
Exact Mass1982.19
IUPAC Name2-(6-bromoquinolin-4-yl)sulfanylbutanoic acid;2-(6-bromoquinolin-4-yl)sulfanyl-2-methylpropanoic acid;2-(6-bromoquinolin-4-yl)sulfanylpropanoic acid;2-[6-(2-fluorophenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid;2-[6-(2-fluorophenyl)quinolin-4-yl]sulfanylpropanoic acid;2-[6-(4-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid
SMILESCC(C)(Sc1ccnc2ccc(-c3ccccc3F)cc12)C(=O)O.CC(C)(Sc1ccnc2ccc(Br)cc12)C(=O)O.CC(Sc1ccnc2ccc(-c3ccccc3F)cc12)C(=O)O.CC(Sc1ccnc2ccc(Br)cc12)C(=O)O.CCC(Sc1ccnc2ccc(Br)cc12)C(=O)O.COc1ccc(-c2ccc3nccc(SC(C)(C)C(=O)O)c3c2)cc1
InChIInChI=1S/C20H19NO3S.C19H16FNO2S.C18H14FNO2S.2C13H12BrNO2S.C12H10BrNO2S/c1-20(2,19(22)23)25-18-10-11-21-17-9-6-14(12-16(17)18)13-4-7-15(24-3)8-5-13;1-19(2,18(22)23)24-17-9-10-21-16-8-7-12(11-14(16)17)13-5-3-4-6-15(13)20;1-11(18(21)22)23-17-8-9-20-16-7-6-12(10-14(16)17)13-4-2-3-5-15(13)19;1-13(2,12(16)17)18-11-5-6-15-10-4-3-8(14)7-9(10)11;1-2-11(13(16)17)18-12-5-6-15-10-4-3-8(14)7-9(10)12;1-7(12(15)16)17-11-4-5-14-10-3-2-8(13)6-9(10)11/h4-12H,1-3H3,(H,22,23);3-11H,1-2H3,(H,22,23);2-11H,1H3,(H,21,22);3-7H,1-2H3,(H,16,17);3-7,11H,2H2,1H3,(H,16,17);2-7H,1H3,(H,15,16)
InChIKeyMXVJYKQGOFBLDQ-UHFFFAOYSA-N
XLogP25.94
TPSA310.37 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds23
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001986.85
LogP ≤ 525.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Analyze 2-(6-bromoquinolin-4-yl)sulfanylbutanoic acid;2-(6-bromoquinolin-4-yl)sulfanyl-2-methylpropanoic acid;2-(6-bromoquinolin-4-yl)sulfanylpropanoic acid;2-[6-(2-fluorophenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid;2-[6-(2-fluorophenyl)quinolin-4-yl]sulfanylpropanoic acid;2-[6-(4-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic 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

1-(6-Bromoquinolin-4-yl)sulfanylcyclobutane-1-carboxylic acid;1-[6-(3-fluorophenyl)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid;1-[6-(4-fluorophenyl)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid;1-[6-(2-methoxyethoxy)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid;1-(6-methoxyquinolin-4-yl)sulfanylcyclobutane-1-carboxylic acid;1-quinolin-4-ylsulfanylcyclobutane-1-carboxylic acid;1-[6-(trifluoromethyl)quinolin-4-yl]sulfanylcyclobutane-1-carboxylic acid
CID 159671941
2-(6-Bromoquinolin-4-yl)sulfanyl-3-methylbutanoic acid;2-methyl-2-[6-(3-methylphenyl)quinolin-4-yl]sulfanylpropanoic acid;2-[6-(3-methylphenyl)quinolin-4-yl]sulfanylbutanoic acid;2-[6-(3-methylphenyl)quinolin-4-yl]sulfanylpropanoic acid;2-methyl-2-quinolin-4-ylsulfanylpropanoic acid;2-[6-[2-(trifluoromethyl)phenyl]quinolin-4-yl]sulfanylbutanoic acid
CID 160158217
2-(6-Bromoquinolin-4-yl)sulfanyl-2-ethylbutanoic acid;2-(6-cyclopropylquinolin-4-yl)sulfanyl-2-ethylbutanoic acid;2-[6-(3,4-dimethoxyphenyl)quinolin-4-yl]sulfanyl-2-ethylbutanoic acid;2-[6-(3,4-dimethoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid;2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid;2-[6-(3-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid
CID 157157423
2-(6-Bromoquinolin-4-yl)sulfanyl-2-propylpentanoic acid;2-ethyl-2-[6-(2-methoxy-4-pyridinyl)quinolin-4-yl]sulfanylbutanoic acid;2-ethyl-2-(6-pyridin-4-ylquinolin-4-yl)sulfanylbutanoic acid;2-[6-(2-fluoro-4-pyridinyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid;2-[6-(2-methoxy-4-pyridinyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid;2-methyl-2-[6-(2-methyl-4-pyridinyl)quinolin-4-yl]sulfanylpropanoic acid
CID 157511119
2-[6-(2-Methoxyphenyl)quinolin-4-yl]sulfanylbutanoic acid;2-[6-(3-methoxyphenyl)quinolin-4-yl]sulfanylbutanoic acid;2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanylpropanoic acid;2-[6-(3-methoxyphenyl)quinolin-4-yl]sulfanylpropanoic acid;2-[6-(4-methoxyphenyl)quinolin-4-yl]sulfanylpropanoic acid;2-(6-pyridin-4-ylquinolin-4-yl)sulfanylbutanoic acid
CID 157847904
Sodium;6-bromo-4-chloroquinoline;4-chloro-6-(2-methoxyphenyl)quinoline;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate;(2-methoxyphenyl)boronic acid;2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid;hydroxide
CID 158367532
2-[6-(3-Cyclobutyloxyphenyl)quinolin-4-yl]sulfanyl-2-ethylbutanoic acid;2-[6-(3-cyclobutyloxyphenyl)quinolin-4-yl]sulfanyl-2-propylpentanoic acid;2-[6-(3-cyclopropyloxyphenyl)quinolin-4-yl]sulfanyl-2-propylpentanoic acid;2-[6-[3-(difluoromethoxy)phenyl]quinolin-4-yl]sulfanyl-2-methylpropanoic acid;2-[6-(3-ethoxyphenyl)quinolin-4-yl]sulfanyl-2-propylpentanoic acid
CID 159226428
2-(6-Bromoquinolin-4-yl)sulfanyl-2-propylpentanoic acid;2-[6-(3-cyclopropyloxyphenyl)quinolin-4-yl]sulfanyl-2-ethylbutanoic acid;2-[6-(3-ethoxyphenyl)quinolin-4-yl]sulfanyl-2-ethylbutanoic acid;2-ethyl-2-[6-(2-methoxy-4-pyridinyl)quinolin-4-yl]sulfanylbutanoic acid;2-[6-(2-fluoro-4-pyridinyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid;2-[6-(2-methoxy-4-pyridinyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid
CID 159533319
3-(6-bromoquinolin-4-yl)sulfanyl-1-cyclopropylsulfonyl-3-methylbutan-2-one;1-(6-bromoquinolin-4-yl)sulfanyl-N-methylsulfonylcyclobutane-1-carboxamide;ethyl 2-(6-bromoquinolin-4-yl)sulfanyl-2-ethylbutanoate;ethyl 2-[6-(3-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoate;ethyl 2-[6-(2-methoxy-4-pyridinyl)quinolin-4-yl]sulfanyl-2-methylpropanoate
CID 159566243
2-(6-Bromoquinolin-4-yl)sulfanyl-3-methylbutanoic acid;2-(6,7-dimethoxyquinolin-4-yl)sulfanyl-2-methylpropanoic acid;2-methyl-2-(6-methylquinolin-4-yl)sulfanylpropanoic acid;3-methyl-1-pyridin-3-yl-3-quinolin-4-ylsulfanylbutan-2-one;2-methyl-2-quinolin-4-ylsulfanylpropanoic acid
CID 160321707
Ethyl 1-[6-(3-fluorophenyl)quinolin-4-yl]sulfanylcyclobutane-1-carboxylate;ethyl 1-[6-(4-fluorophenyl)quinolin-4-yl]sulfanylcyclobutane-1-carboxylate;ethyl 1-(6-hydroxyquinolin-4-yl)sulfanylcyclobutane-1-carboxylate;ethyl 1-[6-(2-methoxyethoxy)quinolin-4-yl]sulfanylcyclobutane-1-carboxylate;ethyl 1-(6-methoxyquinolin-4-yl)sulfanylcyclobutane-1-carboxylate
CID 160397563
2-[6-(2-Methoxyphenyl)quinolin-4-yl]sulfanylbutanoic acid;2-[6-(3-methoxyphenyl)quinolin-4-yl]sulfanylbutanoic acid;2-[6-(4-methoxyphenyl)quinolin-4-yl]sulfanylbutanoic acid;2-[6-(2-methoxyphenyl)quinolin-4-yl]sulfanylpropanoic acid;2-[6-(3-methoxyphenyl)quinolin-4-yl]sulfanylpropanoic acid;2-[6-(4-methoxyphenyl)quinolin-4-yl]sulfanylpropanoic acid
CID 160457368

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromoquinolin-4-yl)sulfanylbutanoic acid;2-(6-bromoquinolin-4-yl)sulfanyl-2-methylpropanoic acid;2-(6-bromoquinolin-4-yl)sulfanylpropanoic acid;2-[6-(2-fluorophenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid;2-[6-(2-fluorophenyl)quinolin-4-yl]sulfanylpropanoic acid;2-[6-(4-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-(6-bromoquinolin-4-yl)sulfanylbutanoic acid;2-(6-bromoquinolin-4-yl)sulfanyl-2-methylpropanoic acid;2-(6-bromoquinolin-4-yl)sulfanylpropanoic acid;2-[6-(2-fluorophenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid;2-[6-(2-fluorophenyl)quinolin-4-yl]sulfanylpropanoic acid;2-[6-(4-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid (CID 159702779) is 2-(6-bromoquinolin-4-yl)sulfanylbutanoic acid;2-(6-bromoquinolin-4-yl)sulfanyl-2-methylpropanoic acid;2-(6-bromoquinolin-4-yl)sulfanylpropanoic acid;2-[6-(2-fluorophenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid;2-[6-(2-fluorophenyl)quinolin-4-yl]sulfanylpropanoic acid;2-[6-(4-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-(6-bromoquinolin-4-yl)sulfanylbutanoic acid;2-(6-bromoquinolin-4-yl)sulfanyl-2-methylpropanoic acid;2-(6-bromoquinolin-4-yl)sulfanylpropanoic acid;2-[6-(2-fluorophenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid;2-[6-(2-fluorophenyl)quinolin-4-yl]sulfanylpropanoic acid;2-[6-(4-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-(6-bromoquinolin-4-yl)sulfanylbutanoic acid;2-(6-bromoquinolin-4-yl)sulfanyl-2-methylpropanoic acid;2-(6-bromoquinolin-4-yl)sulfanylpropanoic acid;2-[6-(2-fluorophenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid;2-[6-(2-fluorophenyl)quinolin-4-yl]sulfanylpropanoic acid;2-[6-(4-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid is CC(C)(Sc1ccnc2ccc(-c3ccccc3F)cc12)C(=O)O.CC(C)(Sc1ccnc2ccc(Br)cc12)C(=O)O.CC(Sc1ccnc2ccc(-c3ccccc3F)cc12)C(=O)O.CC(Sc1ccnc2ccc(Br)cc12)C(=O)O.CCC(Sc1ccnc2ccc(Br)cc12)C(=O)O.COc1ccc(-c2ccc3nccc(SC(C)(C)C(=O)O)c3c2)cc1.
What is the InChIKey of 2-(6-bromoquinolin-4-yl)sulfanylbutanoic acid;2-(6-bromoquinolin-4-yl)sulfanyl-2-methylpropanoic acid;2-(6-bromoquinolin-4-yl)sulfanylpropanoic acid;2-[6-(2-fluorophenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid;2-[6-(2-fluorophenyl)quinolin-4-yl]sulfanylpropanoic acid;2-[6-(4-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid?
The InChIKey is MXVJYKQGOFBLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3S.C19H16FNO2S.C18H14FNO2S.2C13H12BrNO2S.C12H10BrNO2S/c1-20(2,19(22)23)25-18-10-11-21-17-9-6-14(12-16(17)18)13-4-7-15(24-3)8-5-13;1-19(2,18(22)23)24-17-9-10-21-16-8-7-12(11-14(16)17)13-5-3-4-6-15(13)20;1-11(18(21)22)23-17-8-9-20-16-7-6-12(10-14(16)17)13-4-2-3-5-15(13)19;1-13(2,12(16)17)18-11-5-6-15-10-4-3-8(14)7-9(10)11;1-2-11(13(16)17)18-12-5-6-15-10-4-3-8(14)7-9(10)12;1-7(12(15)16)17-11-4-5-14-10-3-2-8(13)6-9(10)11/h4-12H,1-3H3,(H,22,23);3-11H,1-2H3,(H,22,23);2-11H,1H3,(H,21,22);3-7H,1-2H3,(H,16,17);3-7,11H,2H2,1H3,(H,16,17);2-7H,1H3,(H,15,16).
What are the key properties of 2-(6-bromoquinolin-4-yl)sulfanylbutanoic acid;2-(6-bromoquinolin-4-yl)sulfanyl-2-methylpropanoic acid;2-(6-bromoquinolin-4-yl)sulfanylpropanoic acid;2-[6-(2-fluorophenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid;2-[6-(2-fluorophenyl)quinolin-4-yl]sulfanylpropanoic acid;2-[6-(4-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid?
2-(6-bromoquinolin-4-yl)sulfanylbutanoic acid;2-(6-bromoquinolin-4-yl)sulfanyl-2-methylpropanoic acid;2-(6-bromoquinolin-4-yl)sulfanylpropanoic acid;2-[6-(2-fluorophenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid;2-[6-(2-fluorophenyl)quinolin-4-yl]sulfanylpropanoic acid;2-[6-(4-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid has a molecular weight of 1986.85 g/mol, XLogP of 25.94, 23 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromoquinolin-4-yl)sulfanylbutanoic acid;2-(6-bromoquinolin-4-yl)sulfanyl-2-methylpropanoic acid;2-(6-bromoquinolin-4-yl)sulfanylpropanoic acid;2-[6-(2-fluorophenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid;2-[6-(2-fluorophenyl)quinolin-4-yl]sulfanylpropanoic acid;2-[6-(4-methoxyphenyl)quinolin-4-yl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 159702779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).