Chemical ID: 6877692

CCOc1ccc(cc1)c2csc(c2C(=O)OCC)NC(=O)c3ccc(cc3)C
Chemical ID:
6877692
Name [?]:
ethyl 4-(4-ethoxyphenyl)-2-(4-methylbenzoyl)amino-thiophene-3-carboxylate
SMILES [?]:
CCOc1ccc(cc1)c2csc(c2C(=O)OCC)NC(=O)c3ccc(cc3)C
InChi [?]:
InChI=1/C23H23NO4S/c1-4-27-18-12-10-16(11-13-18)19-14-29-22(20(19)23(26)28-5-2)24-21(25)17-8-6-15(3)7-9-17/h6-14H,4-5H2,1-3H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,19,29,2,18,25,27,24,28,6,8,5,9,11,26,7,23,4,10,14,21,13,15,20,22,16,3,17,12/E:(6,7)(8,9)(10,11)(12,13)/rA:29nCCOCCCCCCCCSCCCOOCCNCOCCCCCCC/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H23NO4S
All Atoms:52
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:12.0934
Area:649.298
Solvation:-4.13901
Coulombic:-50.0974
Bond Count [?]
All:31
Single:21
Double:10
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:409.499
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:5.76
LogP (Chemaxon):5.48

Name Annotations

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Descriptor Annotations

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