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Chemical ID: 5340293
Chemical ID:
5340293
Name [?]:
ethyl 2-[2-(4-fluorophenyl)-3-(2-thienyl)prop-2-enoyl]amino-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate
SMILES [?]:
CCOC(=O)c1c2c(sc1NC(=O)C(=Cc3cccs3)c4ccc(cc4)F)CCCC2
InChi [?]:
InChI=1/C24H22FNO3S2/c1-2-29-24(28)21-18-7-3-4-8-20(18)31-23(21)26-22(27)19(14-17-6-5-13-30-17)15-9-11-16(25)12-10-15/h5-6,9-14H,2-4,7-8H2,1H3,(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,2,30,29,18,17,31,28,22,26,23,25,19,15,21,24,16,7,14,8,6,12,10,4,27,11,13,5,3,20,9/E:(9,10)(11,12)/rA:31nCCOCOCCCSCNCOCCCCCCSCCCCCCFCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s11;d12;s12;w14;s15;d16;s17;d18;s16s19;s14;s21;d22;s23;d24;d21s25;s24;s8;s28;s29;s7s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H22FNO3S2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1225 |
Area: | 654.663 |
Solvation: | -4.24407 |
Coulombic: | -46.6469 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 455.567 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.82 |
LogP (Chemaxon): | 5.7 |
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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Chemical Mix | Source | External ID | Descriptor | Value |
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