5-[(1S)-3-hydroxy-1-phenylpropoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid

C29H25NO4S — CID 129027582

IUPAC5-[(1S)-3-hydroxy-1-phenylpropoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid
SMILESCc1c(-c2cc(C(=O)O)c3c(O[C@@H](CCO)c4ccccc4)ccc(C)c3n2)sc2ccccc12
InChIInChI=1S/C29H25NO4S/c1-17-12-13-24(34-23(14-15-31)19-8-4-3-5-9-19)26-21(29(32)33)16-22(30-27(17)26)28-18(2)20-10-6-7-11-25(20)35-28/h3-13,16,23,31H,14-15H2,1-2H3,(H,32,33)/t23-/m0/s1
InChIKeyFSYUTPOFSPMNIC-QHCPKHFHSA-N
MW483.59 g/mol
LogP6.93
Rot. Bonds7

About 5-[(1S)-3-hydroxy-1-phenylpropoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid

5-[(1S)-3-hydroxy-1-phenylpropoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid (PubChem CID 129027582) has the molecular formula C29H25NO4S and a molecular weight of 483.59 g/mol. Its IUPAC name is 5-[(1S)-3-hydroxy-1-phenylpropoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name5-[(1S)-3-hydroxy-1-phenylpropoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid
PubChem CID129027582
Molecular FormulaC29H25NO4S
Molecular Weight483.59 g/mol
Exact Mass483.15
IUPAC Name5-[(1S)-3-hydroxy-1-phenylpropoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid
SMILESCc1c(-c2cc(C(=O)O)c3c(O[C@@H](CCO)c4ccccc4)ccc(C)c3n2)sc2ccccc12
InChIInChI=1S/C29H25NO4S/c1-17-12-13-24(34-23(14-15-31)19-8-4-3-5-9-19)26-21(29(32)33)16-22(30-27(17)26)28-18(2)20-10-6-7-11-25(20)35-28/h3-13,16,23,31H,14-15H2,1-2H3,(H,32,33)/t23-/m0/s1
InChIKeyFSYUTPOFSPMNIC-QHCPKHFHSA-N
XLogP6.93
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.59
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-3-hydroxy-1-phenylpropoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid?
The IUPAC name of 5-[(1S)-3-hydroxy-1-phenylpropoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid (CID 129027582) is 5-[(1S)-3-hydroxy-1-phenylpropoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid.
What is the SMILES notation for 5-[(1S)-3-hydroxy-1-phenylpropoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid?
The canonical SMILES for 5-[(1S)-3-hydroxy-1-phenylpropoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid is Cc1c(-c2cc(C(=O)O)c3c(O[C@@H](CCO)c4ccccc4)ccc(C)c3n2)sc2ccccc12.
What is the InChIKey of 5-[(1S)-3-hydroxy-1-phenylpropoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid?
The InChIKey is FSYUTPOFSPMNIC-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H25NO4S/c1-17-12-13-24(34-23(14-15-31)19-8-4-3-5-9-19)26-21(29(32)33)16-22(30-27(17)26)28-18(2)20-10-6-7-11-25(20)35-28/h3-13,16,23,31H,14-15H2,1-2H3,(H,32,33)/t23-/m0/s1.
What are the key properties of 5-[(1S)-3-hydroxy-1-phenylpropoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid?
5-[(1S)-3-hydroxy-1-phenylpropoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid has a molecular weight of 483.59 g/mol, XLogP of 6.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-3-hydroxy-1-phenylpropoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid is sourced from PubChem (CID 129027582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).