Chemical ID: 6851664

CCOc1ccc(cc1)c2c(sc(c2C(=O)OC)NC(=O)c3ccccc3Br)C
Chemical ID:
6851664
Name [?]:
methyl 2-(2-bromobenzoyl)amino-4-(4-ethoxyphenyl)-5-methyl-thiophene-3-carboxylate
SMILES [?]:
CCOc1ccc(cc1)c2c(sc(c2C(=O)OC)NC(=O)c3ccccc3Br)C
InChi [?]:
InChI=1/C22H20BrNO4S/c1-4-28-15-11-9-14(10-12-15)18-13(2)29-21(19(18)22(26)27-3)24-20(25)16-7-5-6-8-17(16)23/h5-12H,4H2,1-3H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,29,18,2,24,25,23,26,6,8,5,9,11,7,4,22,27,10,14,20,13,15,28,19,21,16,17,3,12/E:(9,10)(11,12)/rA:29nCCOCCCCCCCCSCCCOOCNCOCCCCCCBrC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;s12;s10d13;s14;d15;s15;s17;s13;s19;d20;s20;s22;d23;s24;d25;d22s26;s27;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H20BrNO4S
All Atoms:49
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:11.6162
Area:640.881
Solvation:-4.40585
Coulombic:-49.2942
Bond Count [?]
All:31
Single:21
Double:10
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:474.369
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:5.55
LogP (Chemaxon):5.46

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Descriptor Annotations

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