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Chemical ID: 6364796
Chemical ID:
6364796
Name [?]:
ethyl 2-(4-isopropylbenzoyl)amino-4-(p-tolyl)thiophene-3-carboxylate
SMILES [?]:
CCOC(=O)c1c(csc1NC(=O)c2ccc(cc2)C(C)C)c3ccc(cc3)C
InChi [?]:
InChI=1/C24H25NO3S/c1-5-28-24(27)21-20(18-8-6-16(4)7-9-18)14-29-23(21)25-22(26)19-12-10-17(11-13-19)15(2)3/h6-15H,5H2,1-4H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,21,22,29,2,25,27,24,28,16,18,15,19,8,20,26,17,23,14,7,6,12,10,4,11,13,5,3,9/E:(2,3)(6,7)(8,9)(10,11)(12,13)/rA:29nCCOCOCCCSCNCOCCCCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s17;s20;s20;s7;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H25NO3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.3709 |
Area: | 650.781 |
Solvation: | -2.89867 |
Coulombic: | -44.0821 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 407.526 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.83 |
LogP (Chemaxon): | 6.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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