2-methyl-2-(6-pentyl-4-phenylquinolin-2-yl)sulfanylpropanoic acid

C24H27NO2S — CID 178121559

IUPAC2-methyl-2-(6-pentyl-4-phenylquinolin-2-yl)sulfanylpropanoic acid
SMILESCCCCCc1ccc2nc(SC(C)(C)C(=O)O)cc(-c3ccccc3)c2c1
InChIInChI=1S/C24H27NO2S/c1-4-5-7-10-17-13-14-21-20(15-17)19(18-11-8-6-9-12-18)16-22(25-21)28-24(2,3)23(26)27/h6,8-9,11-16H,4-5,7,10H2,1-3H3,(H,26,27)
InChIKeyRKTVYDYNTHGMBP-UHFFFAOYSA-N
MW393.55 g/mol
LogP6.59
Rot. Bonds8

About 2-methyl-2-(6-pentyl-4-phenylquinolin-2-yl)sulfanylpropanoic acid

2-methyl-2-(6-pentyl-4-phenylquinolin-2-yl)sulfanylpropanoic acid (PubChem CID 178121559) has the molecular formula C24H27NO2S and a molecular weight of 393.55 g/mol. Its IUPAC name is 2-methyl-2-(6-pentyl-4-phenylquinolin-2-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-2-(6-pentyl-4-phenylquinolin-2-yl)sulfanylpropanoic acid
PubChem CID178121559
Molecular FormulaC24H27NO2S
Molecular Weight393.55 g/mol
Exact Mass393.18
IUPAC Name2-methyl-2-(6-pentyl-4-phenylquinolin-2-yl)sulfanylpropanoic acid
SMILESCCCCCc1ccc2nc(SC(C)(C)C(=O)O)cc(-c3ccccc3)c2c1
InChIInChI=1S/C24H27NO2S/c1-4-5-7-10-17-13-14-21-20(15-17)19(18-11-8-6-9-12-18)16-22(25-21)28-24(2,3)23(26)27/h6,8-9,11-16H,4-5,7,10H2,1-3H3,(H,26,27)
InChIKeyRKTVYDYNTHGMBP-UHFFFAOYSA-N
XLogP6.59
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.55
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(6-hexyl-4-phenylquinolin-2-yl)pyrrolidine-3-carboxylic acid
CID 168793922
2-[(6-hexyl-4-pyridin-3-ylquinolin-2-yl)-methylamino]acetic acid
CID 156809460
(5-pentyl-2-phenylphenyl)boronic acid
CID 68778715
4-pentyl-2-phenylphenol
CID 154147556
6-ethyl-2,4-diphenylquinoline
CID 132522547
(4-hexyl-2-phenylphenyl) hydrogen carbonate
CID 66629329
4-[2-(4-pentylphenyl)phenyl]benzoic acid
CID 139608159
6-butyl-2-methyl-3,4-diphenylquinoline
CID 134847641
2-chloro-4-pentyl-1-phenylbenzene
CID 139836929
2-[2-[carboxymethyl(methyl)amino]-6-hexylquinolin-4-yl]benzoic acid
CID 156809467
2-[[4-(4-fluorophenyl)-6-hexylquinolin-2-yl]-(2-methylpropyl)amino]acetic acid
CID 156809407
2-(3-butylphenyl)-4-phenylquinoline
CID 141357650

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(6-pentyl-4-phenylquinolin-2-yl)sulfanylpropanoic acid?
The IUPAC name of 2-methyl-2-(6-pentyl-4-phenylquinolin-2-yl)sulfanylpropanoic acid (CID 178121559) is 2-methyl-2-(6-pentyl-4-phenylquinolin-2-yl)sulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-2-(6-pentyl-4-phenylquinolin-2-yl)sulfanylpropanoic acid?
The canonical SMILES for 2-methyl-2-(6-pentyl-4-phenylquinolin-2-yl)sulfanylpropanoic acid is CCCCCc1ccc2nc(SC(C)(C)C(=O)O)cc(-c3ccccc3)c2c1.
What is the InChIKey of 2-methyl-2-(6-pentyl-4-phenylquinolin-2-yl)sulfanylpropanoic acid?
The InChIKey is RKTVYDYNTHGMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO2S/c1-4-5-7-10-17-13-14-21-20(15-17)19(18-11-8-6-9-12-18)16-22(25-21)28-24(2,3)23(26)27/h6,8-9,11-16H,4-5,7,10H2,1-3H3,(H,26,27).
What are the key properties of 2-methyl-2-(6-pentyl-4-phenylquinolin-2-yl)sulfanylpropanoic acid?
2-methyl-2-(6-pentyl-4-phenylquinolin-2-yl)sulfanylpropanoic acid has a molecular weight of 393.55 g/mol, XLogP of 6.59, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(6-pentyl-4-phenylquinolin-2-yl)sulfanylpropanoic acid is sourced from PubChem (CID 178121559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).