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Chemical ID: 5616566

Chemical ID:

5616566

Name [?]:

ethyl 2-amino-4,5-diphenyl-thiophene-3-carboxylate

SMILES [?]:

CCOC(=O)c1c(c(sc1N)c2ccccc2)c3ccccc3

InChi [?]:

InChI=1/C19H17NO2S/c1-2-22-19(21)16-15(13-9-5-3-6-10-13)17(23-18(16)20)14-11-7-4-8-12-14/h3-12H,2,20H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,21,15,20,22,14,16,19,23,13,17,18,12,7,6,8,10,4,11,5,3,9/E:(5,6)(7,8)(9,10)(11,12)/rA:23nCCOCOCCCSCNCCCCCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s8;s12;d13;s14;d15;d12s16;s7;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	11.0272
Area:	516.677
Solvation:	-1.88976
Coulombic:	-40.4305

Bond Count [?]

All:	25
Single:	16
Double:	9
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	323.41
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	4.73
LogP (Chemaxon):	4.51

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