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Chemical ID: 4827379
Chemical ID:
4827379
Name [?]:
isopropyl 2-[2-cyano-3-(4-fluorophenyl)-prop-2-enoyl]amino-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate
SMILES [?]:
CC(C)OC(=O)c1c2c(sc1NC(=O)C(=Cc3ccc(cc3)F)C#N)CCCC2
InChi [?]:
InChI=1/C22H21FN2O3S/c1-13(2)28-22(27)19-17-5-3-4-6-18(17)29-21(19)25-20(26)15(12-24)11-14-7-9-16(23)10-8-14/h7-11,13H,3-6H2,1-2H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,3,28,27,29,26,18,22,19,21,16,24,2,17,15,20,8,9,7,13,11,5,23,25,12,14,6,4,10/E:(1,2)(7,8)(9,10)/rA:29nCCCOCOCCCSCNCOCCCCCCCCFCNCCCC/rB:s1;s2;s2;s4;d5;s5;s7;d8;s9;d7s10;s11;s12;d13;s13;w15;s16;s17;d18;s19;d20;d17s21;s20;s15;t24;s9;s26;s27;s8s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21FN2O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3645 |
Area: | 608.832 |
Solvation: | -3.85631 |
Coulombic: | -48.6525 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 412.478 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.83 |
LogP (Chemaxon): | 5.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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