2-(2-prop-2-ynylsulfanylethylamino)quinoline-5-carboxylic acid

C15H14N2O2S — CID 106429505

IUPAC2-(2-prop-2-ynylsulfanylethylamino)quinoline-5-carboxylic acid
SMILESC#CCSCCNc1ccc2c(C(=O)O)cccc2n1
InChIInChI=1S/C15H14N2O2S/c1-2-9-20-10-8-16-14-7-6-11-12(15(18)19)4-3-5-13(11)17-14/h1,3-7H,8-10H2,(H,16,17)(H,18,19)
InChIKeyCMWBMWSPEYFLAL-UHFFFAOYSA-N
MW286.36 g/mol
LogP2.71
Rot. Bonds6

About 2-(2-prop-2-ynylsulfanylethylamino)quinoline-5-carboxylic acid

2-(2-prop-2-ynylsulfanylethylamino)quinoline-5-carboxylic acid (PubChem CID 106429505) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is 2-(2-prop-2-ynylsulfanylethylamino)quinoline-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-prop-2-ynylsulfanylethylamino)quinoline-5-carboxylic acid
PubChem CID106429505
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Name2-(2-prop-2-ynylsulfanylethylamino)quinoline-5-carboxylic acid
SMILESC#CCSCCNc1ccc2c(C(=O)O)cccc2n1
InChIInChI=1S/C15H14N2O2S/c1-2-9-20-10-8-16-14-7-6-11-12(15(18)19)4-3-5-13(11)17-14/h1,3-7H,8-10H2,(H,16,17)(H,18,19)
InChIKeyCMWBMWSPEYFLAL-UHFFFAOYSA-N
XLogP2.71
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-prop-2-enylsulfanylethylamino)quinoline-5-carboxylic acid
CID 106429382
3-fluoro-2-(2-prop-2-ynylsulfanylethylamino)benzoic acid
CID 106429473
2-(but-3-enylamino)quinoline-5-carboxylic acid
CID 113465730
2-(2,3-dimethylbutylamino)quinoline-5-carboxylic acid
CID 64597121
2-[(4-hydroxy-2-methylbutyl)amino]quinoline-5-carboxylic acid
CID 66107741
2-[(2-methoxy-2-methylpropyl)amino]quinoline-5-carboxylic acid
CID 104762233
5-fluoro-2-(2-prop-2-ynylsulfanylethylamino)benzoic acid
CID 106433280
2-(pyridazin-3-ylmethylamino)quinoline-5-carboxylic acid
CID 106896431
5-bromo-2-(2-prop-2-ynylsulfanylethylamino)pyridine-3-carboxylic acid
CID 106429424
5-methyl-N-(2-prop-2-ynylsulfanylethyl)pyridin-2-amine
CID 103703360
2-bromoquinoline-5-carboxylic acid
CID 174440420
6-amino-2-(2-prop-2-ynylsulfanylethylamino)-3H-quinazolin-4-one
CID 136902114

Frequently Asked Questions

What is the IUPAC name of 2-(2-prop-2-ynylsulfanylethylamino)quinoline-5-carboxylic acid?
The IUPAC name of 2-(2-prop-2-ynylsulfanylethylamino)quinoline-5-carboxylic acid (CID 106429505) is 2-(2-prop-2-ynylsulfanylethylamino)quinoline-5-carboxylic acid.
What is the SMILES notation for 2-(2-prop-2-ynylsulfanylethylamino)quinoline-5-carboxylic acid?
The canonical SMILES for 2-(2-prop-2-ynylsulfanylethylamino)quinoline-5-carboxylic acid is C#CCSCCNc1ccc2c(C(=O)O)cccc2n1.
What is the InChIKey of 2-(2-prop-2-ynylsulfanylethylamino)quinoline-5-carboxylic acid?
The InChIKey is CMWBMWSPEYFLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S/c1-2-9-20-10-8-16-14-7-6-11-12(15(18)19)4-3-5-13(11)17-14/h1,3-7H,8-10H2,(H,16,17)(H,18,19).
What are the key properties of 2-(2-prop-2-ynylsulfanylethylamino)quinoline-5-carboxylic acid?
2-(2-prop-2-ynylsulfanylethylamino)quinoline-5-carboxylic acid has a molecular weight of 286.36 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-prop-2-ynylsulfanylethylamino)quinoline-5-carboxylic acid is sourced from PubChem (CID 106429505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).