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Chemical ID: 6304547
Chemical ID:
6304547
Name [?]:
methyl 4-(4-phenylphenyl)-2-(3,4,5-triethoxybenzoyl)amino-thiophene-3-carboxylate
SMILES [?]:
CCOc1cc(cc(c1OCC)OCC)C(=O)Nc2c(c(cs2)c3ccc(cc3)c4ccccc4)C(=O)OC
InChi [?]:
InChI=1/C31H31NO6S/c1-5-36-25-17-23(18-26(37-6-2)28(25)38-7-3)29(33)32-30-27(31(34)35-4)24(19-39-30)22-15-13-21(14-16-22)20-11-9-8-10-12-20/h8-19H,5-7H2,1-4H3,(H,32,33)
InChi Info:
AuxInfo=1/1/N:1,15,12,39,2,14,11,33,32,34,31,35,26,28,25,29,5,7,22,30,27,24,6,21,4,8,20,9,16,19,36,18,17,37,38,3,13,10,23/E:(1,2)(5,6)(9,10)(11,12)(13,14)(15,16)(17,18)(25,26)(36,37)/rA:39nCCOCCCCCCOCCOCCCONCCCCSCCCCCCCCCCCCCOOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s8;s13;s14;s6;d16;s16;s18;d19;s20;d21;s19s22;s21;s24;d25;s26;d27;d24s28;s27;s30;d31;s32;d33;d30s34;s20;d36;s36;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H31NO6S |
All Atoms: | 39 |
Heavy Atoms: | 39 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.755 |
Area: | 816.244 |
Solvation: | -7.65108 |
Coulombic: | -64.7232 |
Bond Count [?]
All: | 42 |
Single: | 29 |
Double: | 13 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 545.647 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 7.11 |
LogP (Chemaxon): | 6.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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