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Chemical ID: 7317028
Chemical ID:
7317028
Name [?]:
ethyl 2-[2-(ethoxycarbonylmethylsulfanyl)acetyl]amino-4-phenyl-thiophene-3-carboxylate
SMILES [?]:
CCOC(=O)CSCC(=O)Nc1c(c(cs1)c2ccccc2)C(=O)OCC
InChi [?]:
InChI=1/C19H21NO5S2/c1-3-24-16(22)12-26-11-15(21)20-18-17(19(23)25-4-2)14(10-27-18)13-8-6-5-7-9-13/h5-10H,3-4,11-12H2,1-2H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,27,2,26,20,19,21,18,22,15,8,6,17,14,9,4,13,12,23,11,10,5,24,3,25,7,16/E:(6,7)(8,9)/rA:27nCCOCOCSCCONCCCCSCCCCCCCOOCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s9;s11;d12;s13;d14;s12s15;s14;s17;d18;s19;d20;d17s21;s13;d23;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H21NO5S2 |
All Atoms: | 48 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.688 |
Area: | 648.913 |
Solvation: | -5.53483 |
Coulombic: | -58.1332 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 407.506 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.64 |
LogP (Chemaxon): | 3.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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