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Chemical ID: 6887445
Chemical ID:
6887445
Name [?]:
methyl 2-[2-cyano-3-(4-isopropylphenyl)-prop-2-enoyl]amino-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate
SMILES [?]:
CC(C)c1ccc(cc1)C=C(C#N)C(=O)Nc2c(c3c(s2)CCCC3)C(=O)OC
InChi [?]:
InChI=1/C23H24N2O3S/c1-14(2)16-10-8-15(9-11-16)12-17(13-24)21(26)25-22-20(23(27)28-3)18-6-4-5-7-19(18)29-22/h8-12,14H,4-7H2,1-3H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,3,29,24,23,25,22,6,8,5,9,10,12,2,7,4,11,19,20,18,14,17,26,13,16,15,27,28,21/E:(1,2)(8,9)(10,11)/rA:29nCCCCCCCCCCCCNCONCCCCSCCCCCOOC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;w10;s11;t12;s11;d14;s14;s16;d17;s18;d19;s17s20;s20;s22;s23;s19s24;s18;d26;s26;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H24N2O3S |
All Atoms: | 53 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.1059 |
Area: | 645.142 |
Solvation: | -3.0226 |
Coulombic: | -45.9123 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 408.514 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.19 |
LogP (Chemaxon): | 5.35 |
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.
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