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Chemical ID: 6851693
Chemical ID:
6851693
Name [?]:
methyl 5-methyl-4-phenyl-2-(3,4,5-triethoxybenzoyl)amino-thiophene-3-carboxylate
SMILES [?]:
CCOc1cc(cc(c1OCC)OCC)C(=O)Nc2c(c(c(s2)C)c3ccccc3)C(=O)OC
InChi [?]:
InChI=1/C26H29NO6S/c1-6-31-19-14-18(15-20(32-7-2)23(19)33-8-3)24(28)27-25-22(26(29)30-5)21(16(4)34-25)17-12-10-9-11-13-17/h9-15H,6-8H2,1-5H3,(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,15,12,24,34,2,14,11,28,27,29,26,30,5,7,22,25,6,4,8,21,20,9,16,19,31,18,17,32,33,3,13,10,23/E:(1,2)(6,7)(10,11)(12,13)(14,15)(19,20)(31,32)/rA:34nCCOCCCCCCOCCOCCCONCCCCSCCCCCCCCOOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s8;s13;s14;s6;d16;s16;s18;d19;s20;d21;s19s22;s22;s21;s25;d26;s27;d28;d25s29;s20;d31;s31;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H29NO6S |
All Atoms: | 63 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0553 |
Area: | 731.791 |
Solvation: | -7.2395 |
Coulombic: | -63.1378 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 483.578 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.03 |
LogP (Chemaxon): | 4.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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