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Chemical ID: 6910190
Chemical ID:
6910190
Name [?]:
methyl 4-(3,4-dimethylphenyl)-2-(4-methylbenzoyl)amino-thiophene-3-carboxylate
SMILES [?]:
Cc1ccc(cc1)C(=O)Nc2c(c(cs2)c3ccc(c(c3)C)C)C(=O)OC
InChi [?]:
InChI=1/C22H21NO3S/c1-13-5-8-16(9-6-13)20(24)23-21-19(22(25)26-4)18(12-27-21)17-10-7-14(2)15(3)11-17/h5-12H,1-4H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,23,22,27,3,7,18,4,6,17,21,14,2,19,20,5,16,13,12,8,11,24,10,9,25,26,15/E:(5,6)(8,9)/rA:27nCCCCCCCCONCCCCSCCCCCCCCCOOC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;d11;s12;d13;s11s14;s13;s16;d17;s18;d19;d16s20;s20;s19;s12;d24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21NO3S |
All Atoms: | 48 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.932 |
Area: | 599.166 |
Solvation: | -3.04718 |
Coulombic: | -42.8762 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 379.473 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.87 |
LogP (Chemaxon): | 5.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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