(E)-N-[3-(2-fluorophenyl)prop-2-ynyl]-3-thiophen-2-ylprop-2-enamide

C16H12FNOS — CID 90547793

IUPAC(E)-N-[3-(2-fluorophenyl)prop-2-ynyl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)NCC#Cc1ccccc1F
InChIInChI=1S/C16H12FNOS/c17-15-8-2-1-5-13(15)6-3-11-18-16(19)10-9-14-7-4-12-20-14/h1-2,4-5,7-10,12H,11H2,(H,18,19)/b10-9+
InChIKeyCGLRIULBPKOJRT-MDZDMXLPSA-N
MW285.34 g/mol
LogP3.07
Rot. Bonds3

About (E)-N-[3-(2-fluorophenyl)prop-2-ynyl]-3-thiophen-2-ylprop-2-enamide

(E)-N-[3-(2-fluorophenyl)prop-2-ynyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 90547793) has the molecular formula C16H12FNOS and a molecular weight of 285.34 g/mol. Its IUPAC name is (E)-N-[3-(2-fluorophenyl)prop-2-ynyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(2-fluorophenyl)prop-2-ynyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID90547793
Molecular FormulaC16H12FNOS
Molecular Weight285.34 g/mol
Exact Mass285.06
IUPAC Name(E)-N-[3-(2-fluorophenyl)prop-2-ynyl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)NCC#Cc1ccccc1F
InChIInChI=1S/C16H12FNOS/c17-15-8-2-1-5-13(15)6-3-11-18-16(19)10-9-14-7-4-12-20-14/h1-2,4-5,7-10,12H,11H2,(H,18,19)/b10-9+
InChIKeyCGLRIULBPKOJRT-MDZDMXLPSA-N
XLogP3.07
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]-3-thiophen-2-ylprop-2-enamide
CID 90552334
(E)-N-[(2S)-2-hydroxy-2-phenylpropyl]-3-thiophen-2-ylprop-2-enamide
CID 95367977
2,2-dimethyl-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoic acid
CID 81370089
(E)-N-[3-(methylamino)propyl]-3-thiophen-2-ylprop-2-enamide;hydrochloride
CID 131668133
(E)-N-(2-amino-2-ethylbutyl)-3-thiophen-2-ylprop-2-enamide
CID 81483652
(E)-3-thiophen-2-yl-N-(2-thiophen-2-ylethyl)prop-2-enamide
CID 17407233
(E)-N-(3,3-diphenylpropyl)-3-thiophen-2-ylprop-2-enamide
CID 887285
N-(2-amino-3-methylbutyl)-3-thiophen-2-ylprop-2-enamide
CID 77021858
N-(2-cyanophenyl)-3-thiophen-2-ylprop-2-enamide
CID 699898
4-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]butanoic acid
CID 24708663
N-(pyridin-4-ylmethyl)-3-thiophen-2-ylprop-2-enamide
CID 4165696
(E)-N-(ethylcarbamothioyl)-3-thiophen-2-ylprop-2-enamide
CID 6235093

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(2-fluorophenyl)prop-2-ynyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[3-(2-fluorophenyl)prop-2-ynyl]-3-thiophen-2-ylprop-2-enamide (CID 90547793) is (E)-N-[3-(2-fluorophenyl)prop-2-ynyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[3-(2-fluorophenyl)prop-2-ynyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[3-(2-fluorophenyl)prop-2-ynyl]-3-thiophen-2-ylprop-2-enamide is O=C(/C=C/c1cccs1)NCC#Cc1ccccc1F.
What is the InChIKey of (E)-N-[3-(2-fluorophenyl)prop-2-ynyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is CGLRIULBPKOJRT-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H12FNOS/c17-15-8-2-1-5-13(15)6-3-11-18-16(19)10-9-14-7-4-12-20-14/h1-2,4-5,7-10,12H,11H2,(H,18,19)/b10-9+.
What are the key properties of (E)-N-[3-(2-fluorophenyl)prop-2-ynyl]-3-thiophen-2-ylprop-2-enamide?
(E)-N-[3-(2-fluorophenyl)prop-2-ynyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 285.34 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(2-fluorophenyl)prop-2-ynyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 90547793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).