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

C117H121BrN6O18S6 — CID 157157423

About 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

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 (PubChem CID 157157423) has the molecular formula C117H121BrN6O18S6 and a molecular weight of 2171.58 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 157157423
• Molecular Formula: C117H121BrN6O18S6
• Molecular Weight: 2171.58 g/mol
• Exact Mass: 2168.62
• IUPAC Name: 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
• SMILES: CCC(CC)(Sc1ccnc2ccc(-c3ccc(OC)c(OC)c3)cc12)C(=O)O.CCC(CC)(Sc1ccnc2ccc(Br)cc12)C(=O)O.CCC(CC)(Sc1ccnc2ccc(C3CC3)cc12)C(=O)O.COc1ccc(-c2ccc3nccc(SC(C)(C)C(=O)O)c3c2)cc1OC.COc1cccc(-c2ccc3nccc(SC(C)(C)C(=O)O)c3c2)c1.COc1ccccc1-c1ccc2nccc(SC(C)(C)C(=O)O)c2c1
• InChI: InChI=1S/C23H25NO4S.C21H21NO4S.2C20H19NO3S.C18H21NO2S.C15H16BrNO2S/c1-5-23(6-2,22(25)26)29-21-11-12-24-18-9-7-15(13-17(18)21)16-8-10-19(27-3)20(14-16)28-4;1-21(2,20(23)24)27-19-9-10-22-16-7-5-13(11-15(16)19)14-6-8-17(25-3)18(12-14)26-4;1-20(2,19(22)23)25-18-9-10-21-17-8-7-14(12-16(17)18)13-5-4-6-15(11-13)24-3;1-20(2,19(22)23)25-18-10-11-21-16-9-8-13(12-15(16)18)14-6-4-5-7-17(14)24-3;1-3-18(4-2,17(20)21)22-16-9-10-19-15-8-7-13(11-14(15)16)12-5-6-12;1-3-15(4-2,14(18)19)20-13-7-8-17-12-6-5-10(16)9-11(12)13/h7-14H,5-6H2,1-4H3,(H,25,26);5-12H,1-4H3,(H,23,24);2*4-12H,1-3H3,(H,22,23);7-12H,3-6H2,1-2H3,(H,20,21);5-9H,3-4H2,1-2H3,(H,18,19)
• InChIKey: ALYZZLUYFFASND-UHFFFAOYSA-N
• XLogP: 29.84
• TPSA: 356.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 35
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2171.58
LogP ≤ 5	29.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCC(CC)(Sc1ccnc2ccc(-c3ccc(OC)c(OC)c3)cc12)C(=O)O.CCC(CC)(Sc1ccnc2ccc(Br)cc12)C(=O)O.CCC(CC)(Sc1ccnc2ccc(C3CC3)cc12)C(=O)O.COc1ccc(-c2ccc3nccc(SC(C)(C)C(=O)O)c3c2)cc1OC.COc1cccc(-c2ccc3nccc(SC(C)(C)C(=O)O)c3c2)c1.COc1ccccc1-c1ccc2nccc(SC(C)(C)C(=O)O)c2c1.

What is the InChIKey of 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?

The InChIKey is ALYZZLUYFFASND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4S.C21H21NO4S.2C20H19NO3S.C18H21NO2S.C15H16BrNO2S/c1-5-23(6-2,22(25)26)29-21-11-12-24-18-9-7-15(13-17(18)21)16-8-10-19(27-3)20(14-16)28-4;1-21(2,20(23)24)27-19-9-10-22-16-7-5-13(11-15(16)19)14-6-8-17(25-3)18(12-14)26-4;1-20(2,19(22)23)25-18-9-10-21-17-8-7-14(12-16(17)18)13-5-4-6-15(11-13)24-3;1-20(2,19(22)23)25-18-10-11-21-16-9-8-13(12-15(16)18)14-6-4-5-7-17(14)24-3;1-3-18(4-2,17(20)21)22-16-9-10-19-15-8-7-13(11-14(15)16)12-5-6-12;1-3-15(4-2,14(18)19)20-13-7-8-17-12-6-5-10(16)9-11(12)13/h7-14H,5-6H2,1-4H3,(H,25,26);5-12H,1-4H3,(H,23,24);2*4-12H,1-3H3,(H,22,23);7-12H,3-6H2,1-2H3,(H,20,21);5-9H,3-4H2,1-2H3,(H,18,19).

What are the key properties of 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?

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 has a molecular weight of 2171.58 g/mol, XLogP of 29.84, 35 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 157157423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).