(E)-N-(3-pyridin-4-ylsulfanylpropyl)-3-quinolin-3-ylprop-2-enamide

C20H19N3OS — CID 67739753

IUPAC(E)-N-(3-pyridin-4-ylsulfanylpropyl)-3-quinolin-3-ylprop-2-enamide
SMILESO=C(/C=C/c1cnc2ccccc2c1)NCCCSc1ccncc1
InChIInChI=1S/C20H19N3OS/c24-20(22-10-3-13-25-18-8-11-21-12-9-18)7-6-16-14-17-4-1-2-5-19(17)23-15-16/h1-2,4-9,11-12,14-15H,3,10,13H2,(H,22,24)/b7-6+
InChIKeyKQBYLFGIWYBXDU-VOTSOKGWSA-N
MW349.46 g/mol
LogP3.94
Rot. Bonds7

About (E)-N-(3-pyridin-4-ylsulfanylpropyl)-3-quinolin-3-ylprop-2-enamide

(E)-N-(3-pyridin-4-ylsulfanylpropyl)-3-quinolin-3-ylprop-2-enamide (PubChem CID 67739753) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is (E)-N-(3-pyridin-4-ylsulfanylpropyl)-3-quinolin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-pyridin-4-ylsulfanylpropyl)-3-quinolin-3-ylprop-2-enamide
PubChem CID67739753
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC Name(E)-N-(3-pyridin-4-ylsulfanylpropyl)-3-quinolin-3-ylprop-2-enamide
SMILESO=C(/C=C/c1cnc2ccccc2c1)NCCCSc1ccncc1
InChIInChI=1S/C20H19N3OS/c24-20(22-10-3-13-25-18-8-11-21-12-9-18)7-6-16-14-17-4-1-2-5-19(17)23-15-16/h1-2,4-9,11-12,14-15H,3,10,13H2,(H,22,24)/b7-6+
InChIKeyKQBYLFGIWYBXDU-VOTSOKGWSA-N
XLogP3.94
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-phenyl-N-(3-pyridin-4-ylsulfanylpropyl)prop-2-enamide;hydrochloride
CID 67653231
(E)-3-quinolin-3-ylprop-2-enoate
CID 6986523
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2-pyridin-4-ylsulfanylethyl)prop-2-enamide
CID 24843657
N-(3-pyridin-4-ylsulfanylpropyl)pyrazine-2-carboxamide
CID 15231502
(E)-N-(2-phenoxyethyl)-3-pyridin-4-ylprop-2-enamide
CID 39585351
3-phenyl-N-quinolin-3-ylprop-2-enamide
CID 4000416
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(3-phenylsulfanylpropyl)prop-2-enamide
CID 26352530
2,2-dimethyl-N-(3-pyridin-4-ylsulfanylpropyl)propanamide;hydrochloride
CID 19079137
N-(3-pyridin-4-ylsulfanylpropyl)decanamide
CID 15295248
(E)-3-(3-chlorophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 9482873
3-[(Z)-2-naphthalen-2-ylethenyl]quinoline
CID 11300516
(E)-N-butyl-3-quinolin-2-ylprop-2-enamide
CID 30282284

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-pyridin-4-ylsulfanylpropyl)-3-quinolin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-(3-pyridin-4-ylsulfanylpropyl)-3-quinolin-3-ylprop-2-enamide (CID 67739753) is (E)-N-(3-pyridin-4-ylsulfanylpropyl)-3-quinolin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-(3-pyridin-4-ylsulfanylpropyl)-3-quinolin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-(3-pyridin-4-ylsulfanylpropyl)-3-quinolin-3-ylprop-2-enamide is O=C(/C=C/c1cnc2ccccc2c1)NCCCSc1ccncc1.
What is the InChIKey of (E)-N-(3-pyridin-4-ylsulfanylpropyl)-3-quinolin-3-ylprop-2-enamide?
The InChIKey is KQBYLFGIWYBXDU-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H19N3OS/c24-20(22-10-3-13-25-18-8-11-21-12-9-18)7-6-16-14-17-4-1-2-5-19(17)23-15-16/h1-2,4-9,11-12,14-15H,3,10,13H2,(H,22,24)/b7-6+.
What are the key properties of (E)-N-(3-pyridin-4-ylsulfanylpropyl)-3-quinolin-3-ylprop-2-enamide?
(E)-N-(3-pyridin-4-ylsulfanylpropyl)-3-quinolin-3-ylprop-2-enamide has a molecular weight of 349.46 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-pyridin-4-ylsulfanylpropyl)-3-quinolin-3-ylprop-2-enamide is sourced from PubChem (CID 67739753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).