Chemical ID: 7350340

CCC1CCc2c(cc(s2)C(=O)NCC(=O)OCc3ccccc3)C1
Chemical ID:
7350340
Name [?]:
benzyl 2-[(5-ethyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)carbonylamino]acetate
SMILES [?]:
CCC1CCc2c(cc(s2)C(=O)NCC(=O)OCc3ccccc3)C1
InChi [?]:
InChI=1/C20H23NO3S/c1-2-14-8-9-17-16(10-14)11-18(25-17)20(23)21-12-19(22)24-13-15-6-4-3-5-7-15/h3-7,11,14H,2,8-10,12-13H2,1H3,(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,2,22,21,23,20,24,4,5,25,8,14,18,3,19,7,6,9,15,11,13,16,12,17,10/E:(4,5)(6,7)/rA:25cCCCCCCCCCSCONCCOOCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;s6s9;s9;d11;s11;s13;s14;d15;s15;s17;s18;s19;d20;s21;d22;d19s23;s3s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H23NO3S
All Atoms:48
Heavy Atoms:25
Chiral Atoms:1
ZAP Information [?]
Total:12.5518
Area:601.164
Solvation:-2.47731
Coulombic:-44.2962
Bond Count [?]
All:27
Single:20
Double:7
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:357.468
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:3.31
LogP (Chemaxon):3.26

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