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Chemical ID: 7276879

Chemical ID:

7276879

Name [?]:

N-ethyl-3-(4-fluorophenyl)-N-(2-thienylmethylcarbamoylmethyl)prop-2-enamide

SMILES [?]:

CCN(CC(=O)NCc1cccs1)C(=O)C=Cc2ccc(cc2)F

InChi [?]:

InChI=1/C18H19FN2O2S/c1-2-21(13-17(22)20-12-16-4-3-11-24-16)18(23)10-7-14-5-8-15(19)9-6-14/h3-11H,2,12-13H2,1H3,(H,20,22)

InChi Info:

AuxInfo=1/1/N:1,2,11,10,19,23,17,20,22,16,12,8,4,18,21,9,5,14,24,7,3,6,15,13/E:(5,6)(8,9)/rA:24nCCNCCONCCCCCSCOCCCCCCCCF/rB:s1;s2;s3;s4;d5;s5;s7;s8;d9;s10;d11;s9s12;s3;d14;s14;w16;s17;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₉FN₂O₂S
All Atoms:	43
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	10.0929
Area:	583.811
Solvation:	-4.5024
Coulombic:	-43.1408

Bond Count [?]

All:	25
Single:	17
Double:	8
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	346.42
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	2.37
LogP (Chemaxon):	2.38

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value