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Chemical ID: 5515721
Chemical ID:
5515721
Name [?]:
2-[4-[2-cyano-2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)carbamoyl]vinyl]phenoxy]acetic acid
SMILES [?]:
CCOC(=O)c1c2c(sc1NC(=O)C(=Cc3ccc(cc3)OCC(=O)O)C#N)CCCC2
InChi [?]:
InChI=1/C23H22N2O6S/c1-2-30-23(29)20-17-5-3-4-6-18(17)32-22(20)25-21(28)15(12-24)11-14-7-9-16(10-8-14)31-13-19(26)27/h7-11H,2-6,13H2,1H3,(H,25,28)(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,2,31,30,32,29,17,21,18,20,15,27,23,16,14,19,7,8,24,6,12,10,4,28,11,25,26,13,5,3,22,9/E:(7,8)(9,10)(26,27)/rA:32nCCOCOCCCSCNCOCCCCCCCCOCCOOCNCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s19;s22;s23;d24;s24;s14;t27;s8;s29;s30;s7s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H22N2O6S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3933 |
Area: | 696.094 |
Solvation: | -6.00905 |
Coulombic: | -77.7096 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 454.497 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 3.5 |
LogP (Chemaxon): | 3.79 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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