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Chemical ID: 5474832
Chemical ID:
5474832
Name [?]:
ethyl 2-amino-5-(methylcarbamoyl)-4-[3-(2-thienyl)prop-2-enoyloxymethyl]thiophene-3-carboxylate
SMILES [?]:
CCOC(=O)c1c(c(sc1N)C(=O)NC)COC(=O)C=Cc2cccs2
InChi [?]:
InChI=1/C17H18N2O5S2/c1-3-23-17(22)13-11(14(16(21)19-2)26-15(13)18)9-24-12(20)7-6-10-5-4-8-25-10/h4-8H,3,9,18H2,1-2H3,(H,19,21)
InChi Info:
AuxInfo=1/1/N:1,15,2,24,23,21,20,25,16,22,7,18,6,8,10,12,4,11,14,19,13,5,3,17,26,9/rA:26nCCOCOCCCSCNCONCCOCOCCCCCCS/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s8;d12;s12;s14;s7;s16;s17;d18;s18;w20;s21;d22;s23;d24;s22s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H18N2O5S2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8409 |
Area: | 592.165 |
Solvation: | -3.96328 |
Coulombic: | -76.9752 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 394.467 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 1.19 |
LogP (Chemaxon): | 1.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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