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Chemical ID: 4512892
Chemical ID:
4512892
Name [?]:
ethyl 2-benzamido-4-phenyl-thiophene-3-carboxylate
SMILES [?]:
CCOC(=O)c1c(csc1NC(=O)c2ccccc2)c3ccccc3
InChi [?]:
InChI=1/C20H17NO3S/c1-2-24-20(23)17-16(14-9-5-3-6-10-14)13-25-19(17)21-18(22)15-11-7-4-8-12-15/h3-13H,2H2,1H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,2,23,17,22,24,16,18,21,25,15,19,8,20,14,7,6,12,10,4,11,13,5,3,9/E:(5,6)(7,8)(9,10)(11,12)/rA:25nCCOCOCCCSCNCOCCCCCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s7;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17NO3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1112 |
Area: | 559.619 |
Solvation: | -2.87926 |
Coulombic: | -43.9359 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 351.42 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.99 |
LogP (Chemaxon): | 4.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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