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Chemical ID: 5636253
Chemical ID:
5636253
Name [?]:
ethyl 2-(4-bromobenzoyl)amino-4-phenyl-thiophene-3-carboxylate
SMILES [?]:
CCOC(=O)c1c(csc1NC(=O)c2ccc(cc2)Br)c3ccccc3
InChi [?]:
InChI=1/C20H16BrNO3S/c1-2-25-20(24)17-16(13-6-4-3-5-7-13)12-26-19(17)22-18(23)14-8-10-15(21)11-9-14/h3-12H,2H2,1H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,2,24,23,25,22,26,15,19,16,18,8,21,14,17,7,6,12,10,4,20,11,13,5,3,9/E:(4,5)(6,7)(8,9)(10,11)/rA:26nCCOCOCCCSCNCOCCCCCCBrCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s17;s7;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H16BrNO3S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9219 |
Area: | 592.556 |
Solvation: | -2.89203 |
Coulombic: | -43.5579 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 430.316 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.78 |
LogP (Chemaxon): | 5.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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