2-[2-(3-hydroxypropylsulfanyl)ethylamino]quinoline-3-carboxylic acid

C15H18N2O3S — CID 106307589

IUPAC2-[2-(3-hydroxypropylsulfanyl)ethylamino]quinoline-3-carboxylic acid
SMILESO=C(O)c1cc2ccccc2nc1NCCSCCCO
InChIInChI=1S/C15H18N2O3S/c18-7-3-8-21-9-6-16-14-12(15(19)20)10-11-4-1-2-5-13(11)17-14/h1-2,4-5,10,18H,3,6-9H2,(H,16,17)(H,19,20)
InChIKeyDMVAGBCVPZJKLR-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.46
Rot. Bonds8

About 2-[2-(3-hydroxypropylsulfanyl)ethylamino]quinoline-3-carboxylic acid

2-[2-(3-hydroxypropylsulfanyl)ethylamino]quinoline-3-carboxylic acid (PubChem CID 106307589) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 2-[2-(3-hydroxypropylsulfanyl)ethylamino]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3-hydroxypropylsulfanyl)ethylamino]quinoline-3-carboxylic acid
PubChem CID106307589
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name2-[2-(3-hydroxypropylsulfanyl)ethylamino]quinoline-3-carboxylic acid
SMILESO=C(O)c1cc2ccccc2nc1NCCSCCCO
InChIInChI=1S/C15H18N2O3S/c18-7-3-8-21-9-6-16-14-12(15(19)20)10-11-4-1-2-5-13(11)17-14/h1-2,4-5,10,18H,3,6-9H2,(H,16,17)(H,19,20)
InChIKeyDMVAGBCVPZJKLR-UHFFFAOYSA-N
XLogP2.46
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Aminoquinoline-3-carboxylic acid
CID 283476
4-(2-(3-Ethyl-4-oxo-3,4,6,7,8,9-hexahydropyrimido[4,5-b]quinolin-2-ylthio)acetamido)benzoic acid
CID 46230109
2-(Pyrrolidin-1-yl)quinoline-3-carboxylic acid
CID 17804305
4-((4-Methylquinolin-2-yl)amino)benzoic acid
CID 185883
6-Amino-2-(3-ethoxycarbonylpiperidin-1-yl)quinoline-4-carboxylic acid
CID 53299135
methyl 2-[(3R,4R)-4-(cyclohexylamino)-3-hydroxypiperidin-1-yl]quinoline-3-carboxylate
CID 118263722
Methyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]quinoline-3-carboxylate
CID 118263726
Ethyl 2-[4-(cyclohexylamino)-3-(hydroxymethyl)piperidin-1-yl]-6-methylquinoline-3-carboxylate
CID 118263861
2-(Benzylamino)quinoline-4-carboxylic acid
CID 43332259
2-(Methylamino)quinoline-4-carboxylic acid
CID 22158359
Methyl 2-anilinoquinoline-3-carboxylate
CID 15723644
Methyl 2-(4-methylanilino)quinoline-3-carboxylate
CID 15723645

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-hydroxypropylsulfanyl)ethylamino]quinoline-3-carboxylic acid?
The IUPAC name of 2-[2-(3-hydroxypropylsulfanyl)ethylamino]quinoline-3-carboxylic acid (CID 106307589) is 2-[2-(3-hydroxypropylsulfanyl)ethylamino]quinoline-3-carboxylic acid.
What is the SMILES notation for 2-[2-(3-hydroxypropylsulfanyl)ethylamino]quinoline-3-carboxylic acid?
The canonical SMILES for 2-[2-(3-hydroxypropylsulfanyl)ethylamino]quinoline-3-carboxylic acid is O=C(O)c1cc2ccccc2nc1NCCSCCCO.
What is the InChIKey of 2-[2-(3-hydroxypropylsulfanyl)ethylamino]quinoline-3-carboxylic acid?
The InChIKey is DMVAGBCVPZJKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c18-7-3-8-21-9-6-16-14-12(15(19)20)10-11-4-1-2-5-13(11)17-14/h1-2,4-5,10,18H,3,6-9H2,(H,16,17)(H,19,20).
What are the key properties of 2-[2-(3-hydroxypropylsulfanyl)ethylamino]quinoline-3-carboxylic acid?
2-[2-(3-hydroxypropylsulfanyl)ethylamino]quinoline-3-carboxylic acid has a molecular weight of 306.39 g/mol, XLogP of 2.46, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-hydroxypropylsulfanyl)ethylamino]quinoline-3-carboxylic acid is sourced from PubChem (CID 106307589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).