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Chemical ID: 6851664
Chemical ID:
6851664
Name [?]:
methyl 2-(2-bromobenzoyl)amino-4-(4-ethoxyphenyl)-5-methyl-thiophene-3-carboxylate
SMILES [?]:
CCOc1ccc(cc1)c2c(sc(c2C(=O)OC)NC(=O)c3ccccc3Br)C
InChi [?]:
InChI=1/C22H20BrNO4S/c1-4-28-15-11-9-14(10-12-15)18-13(2)29-21(19(18)22(26)27-3)24-20(25)16-7-5-6-8-17(16)23/h5-12H,4H2,1-3H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,29,18,2,24,25,23,26,6,8,5,9,11,7,4,22,27,10,14,20,13,15,28,19,21,16,17,3,12/E:(9,10)(11,12)/rA:29nCCOCCCCCCCCSCCCOOCNCOCCCCCCBrC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;s12;s10d13;s14;d15;s15;s17;s13;s19;d20;s20;s22;d23;s24;d25;d22s26;s27;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H20BrNO4S |
All Atoms: | 49 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6162 |
Area: | 640.881 |
Solvation: | -4.40585 |
Coulombic: | -49.2942 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 474.369 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.55 |
LogP (Chemaxon): | 5.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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