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Chemical ID: 4535480
Chemical ID:
4535480
Name [?]:
ethyl 2-[3-(4-chlorophenyl)-2-cyano-prop-2-enoyl]amino-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate
SMILES [?]:
CCOC(=O)c1c2c(sc1NC(=O)C(=Cc3ccc(cc3)Cl)C#N)CCCC2
InChi [?]:
InChI=1/C21H19ClN2O3S/c1-2-27-21(26)18-16-5-3-4-6-17(16)28-20(18)24-19(25)14(12-23)11-13-7-9-15(22)10-8-13/h7-11H,2-6H2,1H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,2,27,26,28,25,17,21,18,20,15,23,16,14,19,7,8,6,12,10,4,22,24,11,13,5,3,9/E:(7,8)(9,10)/rA:28nCCOCOCCCSCNCOCCCCCCCCClCNCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s19;s14;t23;s8;s25;s26;s7s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19ClN2O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.757 |
Area: | 634.711 |
Solvation: | -3.11077 |
Coulombic: | -45.4563 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 414.906 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.83 |
LogP (Chemaxon): | 5.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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