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Chemical ID: 7494060

CCc1ccc(cc1)OCC(=O)NNC(=S)NC(=O)CCC(=O)OCCc2ccccc2

Chemical ID:

7494060

Name [?]:

phenethyl 4-[[2-(4-ethylphenoxy)acetyl]aminothiocarbamoylamino]-4-oxo-butanoate

SMILES [?]:

CCc1ccc(cc1)OCC(=O)NNC(=S)NC(=O)CCC(=O)OCCc2ccccc2

InChi [?]:

InChI=1/C23H27N3O5S/c1-2-17-8-10-19(11-9-17)31-16-21(28)25-26-23(32)24-20(27)12-13-22(29)30-15-14-18-6-4-3-5-7-18/h3-11H,2,12-16H2,1H3,(H,25,28)(H2,24,26,27,32)

InChi Info:

AuxInfo=1/1/N:1,2,30,29,31,28,32,4,8,5,7,20,21,26,25,10,3,27,6,18,11,22,15,17,13,14,19,12,23,24,9,16/E:(4,5)(6,7)(8,9)(10,11)/rA:32nCCCCCCCCOCCONNCSNCOCCCOOCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;s13;s14;d15;s15;s17;d18;s18;s20;s21;d22;s22;s24;s25;s26;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₇N₃O₅S
All Atoms:	59
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	12.0258
Area:	764.753
Solvation:	-7.09301
Coulombic:	-72.3925

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	16
Chiral:	0
Rigid Segments:	11

Chemical Properties

Molecular Weight:	457.544
H-Bond Donors:	3
H-Bond Acceptors:	8
XLogP:	3.58
LogP (Chemaxon):	3.27

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value