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Chemical ID: 6850163
Chemical ID:
6850163
Name [?]:
ethyl 2-[4-(1-ethoxycarbonylethoxy)benzoyl]amino-4-(p-tolyl)thiophene-3-carboxylate
SMILES [?]:
CCOC(=O)c1c(csc1NC(=O)c2ccc(cc2)OC(C)C(=O)OCC)c3ccc(cc3)C
InChi [?]:
InChI=1/C26H27NO6S/c1-5-31-25(29)17(4)33-20-13-11-19(12-14-20)23(28)27-24-22(26(30)32-6-2)21(15-34-24)18-9-7-16(3)8-10-18/h7-15,17H,5-6H2,1-4H3,(H,27,28)
InChi Info:
AuxInfo=1/1/N:27,1,34,22,26,2,30,32,29,33,15,19,16,18,8,31,21,28,14,17,7,6,12,10,23,4,11,13,24,5,25,3,20,9/E:(7,8)(9,10)(11,12)(13,14)/rA:34cCCOCOCCCSCNCOCCCCCCOCCCOOCCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s17;s20;s21;s21;d23;s23;s25;s26;s7;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H27NO6S |
All Atoms: | 61 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.4264 |
Area: | 750.67 |
Solvation: | -5.34036 |
Coulombic: | -69.6308 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 481.562 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.99 |
LogP (Chemaxon): | 5.59 |
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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