4-(3-methoxypropylsulfanyl)quinoline-3-carboxylic acid

C14H15NO3S — CID 63858059

IUPAC4-(3-methoxypropylsulfanyl)quinoline-3-carboxylic acid
SMILESCOCCCSc1c(C(=O)O)cnc2ccccc12
InChIInChI=1S/C14H15NO3S/c1-18-7-4-8-19-13-10-5-2-3-6-12(10)15-9-11(13)14(16)17/h2-3,5-6,9H,4,7-8H2,1H3,(H,16,17)
InChIKeyGPKSVLYMCIBRFU-UHFFFAOYSA-N
MW277.35 g/mol
LogP3.06
Rot. Bonds6

About 4-(3-methoxypropylsulfanyl)quinoline-3-carboxylic acid

4-(3-methoxypropylsulfanyl)quinoline-3-carboxylic acid (PubChem CID 63858059) has the molecular formula C14H15NO3S and a molecular weight of 277.35 g/mol. Its IUPAC name is 4-(3-methoxypropylsulfanyl)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-methoxypropylsulfanyl)quinoline-3-carboxylic acid
PubChem CID63858059
Molecular FormulaC14H15NO3S
Molecular Weight277.35 g/mol
Exact Mass277.08
IUPAC Name4-(3-methoxypropylsulfanyl)quinoline-3-carboxylic acid
SMILESCOCCCSc1c(C(=O)O)cnc2ccccc12
InChIInChI=1S/C14H15NO3S/c1-18-7-4-8-19-13-10-5-2-3-6-12(10)15-9-11(13)14(16)17/h2-3,5-6,9H,4,7-8H2,1H3,(H,16,17)
InChIKeyGPKSVLYMCIBRFU-UHFFFAOYSA-N
XLogP3.06
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methoxypropylsulfanyl)quinoline-3-carbonitrile
CID 55262081
4-(2-methoxyethylamino)quinoline-3-carboxylic acid
CID 61340793
4-butoxyquinoline-3-carboxylic acid
CID 61339357
4-pentoxyquinoline-3-carboxylic acid
CID 61339358
2-[3-(2-methoxyethoxy)propylsulfanyl]benzoic acid
CID 103408928
[4-(2-methoxyethylsulfanyl)quinolin-3-yl]methanamine
CID 43669507
4-(3-hydroxybutan-2-ylsulfanyl)quinoline-3-carboxylic acid
CID 107770192
4-(oxolan-2-ylmethylsulfanyl)quinoline-3-carboxylic acid
CID 106493768
ethyl 4-(2-cyanoethylsulfanyl)quinoline-3-carboxylate
CID 57385804
4-(2-bromophenyl)sulfanylquinoline-3-carboxylic acid
CID 61340802
4-(1-methoxyethyl)quinoline-3-carboxylic acid
CID 135324304
4-(diethylamino)quinoline-3-carboxylic acid
CID 13295830

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropylsulfanyl)quinoline-3-carboxylic acid?
The IUPAC name of 4-(3-methoxypropylsulfanyl)quinoline-3-carboxylic acid (CID 63858059) is 4-(3-methoxypropylsulfanyl)quinoline-3-carboxylic acid.
What is the SMILES notation for 4-(3-methoxypropylsulfanyl)quinoline-3-carboxylic acid?
The canonical SMILES for 4-(3-methoxypropylsulfanyl)quinoline-3-carboxylic acid is COCCCSc1c(C(=O)O)cnc2ccccc12.
What is the InChIKey of 4-(3-methoxypropylsulfanyl)quinoline-3-carboxylic acid?
The InChIKey is GPKSVLYMCIBRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-18-7-4-8-19-13-10-5-2-3-6-12(10)15-9-11(13)14(16)17/h2-3,5-6,9H,4,7-8H2,1H3,(H,16,17).
What are the key properties of 4-(3-methoxypropylsulfanyl)quinoline-3-carboxylic acid?
4-(3-methoxypropylsulfanyl)quinoline-3-carboxylic acid has a molecular weight of 277.35 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropylsulfanyl)quinoline-3-carboxylic acid is sourced from PubChem (CID 63858059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).