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Chemical ID: 6877692
Chemical ID:
6877692
Name [?]:
ethyl 4-(4-ethoxyphenyl)-2-(4-methylbenzoyl)amino-thiophene-3-carboxylate
SMILES [?]:
CCOc1ccc(cc1)c2csc(c2C(=O)OCC)NC(=O)c3ccc(cc3)C
InChi [?]:
InChI=1/C23H23NO4S/c1-4-27-18-12-10-16(11-13-18)19-14-29-22(20(19)23(26)28-5-2)24-21(25)17-8-6-15(3)7-9-17/h6-14H,4-5H2,1-3H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,19,29,2,18,25,27,24,28,6,8,5,9,11,26,7,23,4,10,14,21,13,15,20,22,16,3,17,12/E:(6,7)(8,9)(10,11)(12,13)/rA:29nCCOCCCCCCCCSCCCOOCCNCOCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;s12;s10d13;s14;d15;s15;s17;s18;s13;s20;d21;s21;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H23NO4S |
All Atoms: | 52 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0934 |
Area: | 649.298 |
Solvation: | -4.13901 |
Coulombic: | -50.0974 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 409.499 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.76 |
LogP (Chemaxon): | 5.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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