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Chemical ID: 3993839

Chemical ID:

3993839

Name [?]:

ethyl 2-(2-cyanoacetyl)amino-4-(p-tolyl)thiophene-3-carboxylate

SMILES [?]:

CCOC(=O)c1c(csc1NC(=O)CC#N)c2ccc(cc2)C

InChi [?]:

InChI=1/C17H16N2O3S/c1-3-22-17(21)15-13(12-6-4-11(2)5-7-12)10-23-16(15)19-14(20)8-9-18/h4-7,10H,3,8H2,1-2H3,(H,19,20)

InChi Info:

AuxInfo=1/1/N:1,23,2,19,21,18,22,14,15,8,20,17,7,12,6,10,4,16,11,13,5,3,9/E:(4,5)(6,7)/rA:23nCCOCOCCCSCNCOCCNCCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s11;d12;s12;s14;t15;s7;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₆N₂O₃S
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	9.14284
Area:	543.23
Solvation:	-4.4379
Coulombic:	-41.1478

Bond Count [?]

All:	24
Single:	16
Double:	7
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	328.387
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.81
LogP (Chemaxon):	3.85

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value