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

C122H125BrFN9O16S6 — CID 159533319

About 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

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 (PubChem CID 159533319) has the molecular formula C122H125BrFN9O16S6 and a molecular weight of 2264.69 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159533319
• Molecular Formula: C122H125BrFN9O16S6
• Molecular Weight: 2264.69 g/mol
• Exact Mass: 2261.67
• IUPAC Name: 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
• SMILES: CC(C)(Sc1ccnc2ccc(-c3ccnc(F)c3)cc12)C(=O)O.CCC(CC)(Sc1ccnc2ccc(-c3cccc(OC4CC4)c3)cc12)C(=O)O.CCC(CC)(Sc1ccnc2ccc(-c3ccnc(OC)c3)cc12)C(=O)O.CCCC(CCC)(Sc1ccnc2ccc(Br)cc12)C(=O)O.CCOc1cccc(-c2ccc3nccc(SC(CC)(CC)C(=O)O)c3c2)c1.COc1cc(-c2ccc3nccc(SC(C)(C)C(=O)O)c3c2)ccn1
• InChI: InChI=1S/C24H25NO3S.C23H25NO3S.C21H22N2O3S.C19H18N2O3S.C18H15FN2O2S.C17H20BrNO2S/c1-3-24(4-2,23(26)27)29-22-12-13-25-21-11-8-17(15-20(21)22)16-6-5-7-19(14-16)28-18-9-10-18;1-4-23(5-2,22(25)26)28-21-12-13-24-20-11-10-17(15-19(20)21)16-8-7-9-18(14-16)27-6-3;1-4-21(5-2,20(24)25)27-18-9-11-22-17-7-6-14(12-16(17)18)15-8-10-23-19(13-15)26-3;1-19(2,18(22)23)25-16-7-9-20-15-5-4-12(10-14(15)16)13-6-8-21-17(11-13)24-3;1-18(2,17(22)23)24-15-6-8-20-14-4-3-11(9-13(14)15)12-5-7-21-16(19)10-12;1-3-8-17(9-4-2,16(20)21)22-15-7-10-19-14-6-5-12(18)11-13(14)15/h5-8,11-15,18H,3-4,9-10H2,1-2H3,(H,26,27);7-15H,4-6H2,1-3H3,(H,25,26);6-13H,4-5H2,1-3H3,(H,24,25);4-11H,1-3H3,(H,22,23);3-10H,1-2H3,(H,22,23);5-7,10-11H,3-4,8-9H2,1-2H3,(H,20,21)
• InChIKey: MDGUYPVQEXXLLS-UHFFFAOYSA-N
• XLogP: 31.42
• TPSA: 376.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 39
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2264.69
LogP ≤ 5	31.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(Sc1ccnc2ccc(-c3ccnc(F)c3)cc12)C(=O)O.CCC(CC)(Sc1ccnc2ccc(-c3cccc(OC4CC4)c3)cc12)C(=O)O.CCC(CC)(Sc1ccnc2ccc(-c3ccnc(OC)c3)cc12)C(=O)O.CCCC(CCC)(Sc1ccnc2ccc(Br)cc12)C(=O)O.CCOc1cccc(-c2ccc3nccc(SC(CC)(CC)C(=O)O)c3c2)c1.COc1cc(-c2ccc3nccc(SC(C)(C)C(=O)O)c3c2)ccn1.

What is the InChIKey of 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?

The InChIKey is MDGUYPVQEXXLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO3S.C23H25NO3S.C21H22N2O3S.C19H18N2O3S.C18H15FN2O2S.C17H20BrNO2S/c1-3-24(4-2,23(26)27)29-22-12-13-25-21-11-8-17(15-20(21)22)16-6-5-7-19(14-16)28-18-9-10-18;1-4-23(5-2,22(25)26)28-21-12-13-24-20-11-10-17(15-19(20)21)16-8-7-9-18(14-16)27-6-3;1-4-21(5-2,20(24)25)27-18-9-11-22-17-7-6-14(12-16(17)18)15-8-10-23-19(13-15)26-3;1-19(2,18(22)23)25-16-7-9-20-15-5-4-12(10-14(15)16)13-6-8-21-17(11-13)24-3;1-18(2,17(22)23)24-15-6-8-20-14-4-3-11(9-13(14)15)12-5-7-21-16(19)10-12;1-3-8-17(9-4-2,16(20)21)22-15-7-10-19-14-6-5-12(18)11-13(14)15/h5-8,11-15,18H,3-4,9-10H2,1-2H3,(H,26,27);7-15H,4-6H2,1-3H3,(H,25,26);6-13H,4-5H2,1-3H3,(H,24,25);4-11H,1-3H3,(H,22,23);3-10H,1-2H3,(H,22,23);5-7,10-11H,3-4,8-9H2,1-2H3,(H,20,21).

What are the key properties of 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?

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 has a molecular weight of 2264.69 g/mol, XLogP of 31.42, 39 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159533319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).