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Chemical ID: 6877705
Chemical ID:
6877705
Name [?]:
ethyl 4-(4-ethoxyphenyl)-2-[4-(2-oxo-2-phenyl-acetyl)benzoyl]amino-thiophene-3-carboxylate
SMILES [?]:
CCOc1ccc(cc1)c2csc(c2C(=O)OCC)NC(=O)c3ccc(cc3)C(=O)C(=O)c4ccccc4
InChi [?]:
InChI=1/C30H25NO6S/c1-3-36-23-16-14-19(15-17-23)24-18-38-29(25(24)30(35)37-4-2)31-28(34)22-12-10-21(11-13-22)27(33)26(32)20-8-6-5-7-9-20/h5-18H,3-4H2,1-2H3,(H,31,34)
InChi Info:
AuxInfo=1/1/N:1,19,2,18,36,35,37,34,38,25,27,24,28,6,8,5,9,11,7,33,26,23,4,10,14,31,29,21,13,15,20,32,30,22,16,3,17,12/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:38nCCOCCCCCCCCSCCCOOCCNCOCCCCCCCOCOCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;s12;s10d13;s14;d15;s15;s17;s18;s13;s20;d21;s21;s23;d24;s25;d26;d23s27;s26;d29;s29;d31;s31;s33;d34;s35;d36;d33s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H25NO6S |
All Atoms: | 63 |
Heavy Atoms: | 38 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.36 |
Area: | 800.138 |
Solvation: | -5.64345 |
Coulombic: | -69.5113 |
Bond Count [?]
All: | 41 |
Single: | 26 |
Double: | 15 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 527.589 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 6.49 |
LogP (Chemaxon): | 6.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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