Chemical ID: 6850163

CCOC(=O)c1c(csc1NC(=O)c2ccc(cc2)OC(C)C(=O)OCC)c3ccc(cc3)C
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.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue