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Chemical ID: 7350340
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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