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Chemical ID: 3637616

Chemical ID:

3637616

Name [?]:

N-[(4-methoxyphenyl)methyl]-N-phenyl-thiophene-2-carboxamide

SMILES [?]:

COc1ccc(cc1)CN(c2ccccc2)C(=O)c3cccs3

InChi [?]:

InChI=1/C19H17NO2S/c1-22-17-11-9-15(10-12-17)14-20(16-6-3-2-4-7-16)19(21)18-8-5-13-23-18/h2-13H,14H2,1H3

InChi Info:

AuxInfo=1/0/N:1,14,13,15,21,12,16,20,5,7,4,8,22,9,6,11,3,19,17,10,18,2,23/E:(3,4)(6,7)(9,10)(11,12)/rA:23nCOCCCCCCCNCCCCCCCOCCCCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;d12;s13;d14;d11s15;s10;d17;s17;d19;s20;d21;s19s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₇NO₂S
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	9.46139
Area:	497.065
Solvation:	-2.96522
Coulombic:	-27.9897

Bond Count [?]

All:	25
Single:	16
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	323.41
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.78
LogP (Chemaxon):	3.81

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value