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

C115H103BrF5N7O17S7 — CID 159671941

IUPAC1-(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
SMILESCOCCOc1ccc2nccc(SC3(C(=O)O)CCC3)c2c1.COc1ccc2nccc(SC3(C(=O)O)CCC3)c2c1.O=C(O)C1(Sc2ccnc3ccc(-c4ccc(F)cc4)cc23)CCC1.O=C(O)C1(Sc2ccnc3ccc(-c4cccc(F)c4)cc23)CCC1.O=C(O)C1(Sc2ccnc3ccc(Br)cc23)CCC1.O=C(O)C1(Sc2ccnc3ccc(C(F)(F)F)cc23)CCC1.O=C(O)C1(Sc2ccnc3ccccc23)CCC1
InChIInChI=1S/2C20H16FNO2S.C17H19NO4S.C15H12F3NO2S.C15H15NO3S.C14H12BrNO2S.C14H13NO2S/c21-15-5-2-13(3-6-15)14-4-7-17-16(12-14)18(8-11-22-17)25-20(19(23)24)9-1-10-20;21-15-4-1-3-13(11-15)14-5-6-17-16(12-14)18(7-10-22-17)25-20(19(23)24)8-2-9-20;1-21-9-10-22-12-3-4-14-13(11-12)15(5-8-18-14)23-17(16(19)20)6-2-7-17;16-15(17,18)9-2-3-11-10(8-9)12(4-7-19-11)22-14(13(20)21)5-1-6-14;1-19-10-3-4-12-11(9-10)13(5-8-16-12)20-15(14(17)18)6-2-7-15;15-9-2-3-11-10(8-9)12(4-7-16-11)19-14(13(17)18)5-1-6-14;16-13(17)14(7-3-8-14)18-12-6-9-15-11-5-2-1-4-10(11)12/h2-8,11-12H,1,9-10H2,(H,23,24);1,3-7,10-12H,2,8-9H2,(H,23,24);3-5,8,11H,2,6-7,9-10H2,1H3,(H,19,20);2-4,7-8H,1,5-6H2,(H,20,21);3-5,8-9H,2,6-7H2,1H3,(H,17,18);2-4,7-8H,1,5-6H2,(H,17,18);1-2,4-6,9H,3,7-8H2,(H,16,17)
InChIKeyMUCKQEFXNGDKND-UHFFFAOYSA-N
MW2254.48 g/mol
LogP28.77
Rot. Bonds28

About 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

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 (PubChem CID 159671941) has the molecular formula C115H103BrF5N7O17S7 and a molecular weight of 2254.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID159671941
Molecular FormulaC115H103BrF5N7O17S7
Molecular Weight2254.48 g/mol
Exact Mass2251.46
IUPAC Name1-(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
SMILESCOCCOc1ccc2nccc(SC3(C(=O)O)CCC3)c2c1.COc1ccc2nccc(SC3(C(=O)O)CCC3)c2c1.O=C(O)C1(Sc2ccnc3ccc(-c4ccc(F)cc4)cc23)CCC1.O=C(O)C1(Sc2ccnc3ccc(-c4cccc(F)c4)cc23)CCC1.O=C(O)C1(Sc2ccnc3ccc(Br)cc23)CCC1.O=C(O)C1(Sc2ccnc3ccc(C(F)(F)F)cc23)CCC1.O=C(O)C1(Sc2ccnc3ccccc23)CCC1
InChIInChI=1S/2C20H16FNO2S.C17H19NO4S.C15H12F3NO2S.C15H15NO3S.C14H12BrNO2S.C14H13NO2S/c21-15-5-2-13(3-6-15)14-4-7-17-16(12-14)18(8-11-22-17)25-20(19(23)24)9-1-10-20;21-15-4-1-3-13(11-15)14-5-6-17-16(12-14)18(7-10-22-17)25-20(19(23)24)8-2-9-20;1-21-9-10-22-12-3-4-14-13(11-12)15(5-8-18-14)23-17(16(19)20)6-2-7-17;16-15(17,18)9-2-3-11-10(8-9)12(4-7-19-11)22-14(13(20)21)5-1-6-14;1-19-10-3-4-12-11(9-10)13(5-8-16-12)20-15(14(17)18)6-2-7-15;15-9-2-3-11-10(8-9)12(4-7-16-11)19-14(13(17)18)5-1-6-14;16-13(17)14(7-3-8-14)18-12-6-9-15-11-5-2-1-4-10(11)12/h2-8,11-12H,1,9-10H2,(H,23,24);1,3-7,10-12H,2,8-9H2,(H,23,24);3-5,8,11H,2,6-7,9-10H2,1H3,(H,19,20);2-4,7-8H,1,5-6H2,(H,20,21);3-5,8-9H,2,6-7H2,1H3,(H,17,18);2-4,7-8H,1,5-6H2,(H,17,18);1-2,4-6,9H,3,7-8H2,(H,16,17)
InChIKeyMUCKQEFXNGDKND-UHFFFAOYSA-N
XLogP28.77
TPSA379.02 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds28
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002254.48
LogP ≤ 528.77
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCOc1ccc2nccc(SC3(C(=O)O)CCC3)c2c1.COc1ccc2nccc(SC3(C(=O)O)CCC3)c2c1.O=C(O)C1(Sc2ccnc3ccc(-c4ccc(F)cc4)cc23)CCC1.O=C(O)C1(Sc2ccnc3ccc(-c4cccc(F)c4)cc23)CCC1.O=C(O)C1(Sc2ccnc3ccc(Br)cc23)CCC1.O=C(O)C1(Sc2ccnc3ccc(C(F)(F)F)cc23)CCC1.O=C(O)C1(Sc2ccnc3ccccc23)CCC1.
What is the InChIKey of 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?
The InChIKey is MUCKQEFXNGDKND-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H16FNO2S.C17H19NO4S.C15H12F3NO2S.C15H15NO3S.C14H12BrNO2S.C14H13NO2S/c21-15-5-2-13(3-6-15)14-4-7-17-16(12-14)18(8-11-22-17)25-20(19(23)24)9-1-10-20;21-15-4-1-3-13(11-15)14-5-6-17-16(12-14)18(7-10-22-17)25-20(19(23)24)8-2-9-20;1-21-9-10-22-12-3-4-14-13(11-12)15(5-8-18-14)23-17(16(19)20)6-2-7-17;16-15(17,18)9-2-3-11-10(8-9)12(4-7-19-11)22-14(13(20)21)5-1-6-14;1-19-10-3-4-12-11(9-10)13(5-8-16-12)20-15(14(17)18)6-2-7-15;15-9-2-3-11-10(8-9)12(4-7-16-11)19-14(13(17)18)5-1-6-14;16-13(17)14(7-3-8-14)18-12-6-9-15-11-5-2-1-4-10(11)12/h2-8,11-12H,1,9-10H2,(H,23,24);1,3-7,10-12H,2,8-9H2,(H,23,24);3-5,8,11H,2,6-7,9-10H2,1H3,(H,19,20);2-4,7-8H,1,5-6H2,(H,20,21);3-5,8-9H,2,6-7H2,1H3,(H,17,18);2-4,7-8H,1,5-6H2,(H,17,18);1-2,4-6,9H,3,7-8H2,(H,16,17).
What are the key properties of 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?
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 has a molecular weight of 2254.48 g/mol, XLogP of 28.77, 28 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159671941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).