Chemical ID: 5340293

CCOC(=O)c1c2c(sc1NC(=O)C(=Cc3cccs3)c4ccc(cc4)F)CCCC2
Chemical ID:
5340293
Name [?]:
ethyl 2-[2-(4-fluorophenyl)-3-(2-thienyl)prop-2-enoyl]amino-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate
SMILES [?]:
CCOC(=O)c1c2c(sc1NC(=O)C(=Cc3cccs3)c4ccc(cc4)F)CCCC2
InChi [?]:
InChI=1/C24H22FNO3S2/c1-2-29-24(28)21-18-7-3-4-8-20(18)31-23(21)26-22(27)19(14-17-6-5-13-30-17)15-9-11-16(25)12-10-15/h5-6,9-14H,2-4,7-8H2,1H3,(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,2,30,29,18,17,31,28,22,26,23,25,19,15,21,24,16,7,14,8,6,12,10,4,27,11,13,5,3,20,9/E:(9,10)(11,12)/rA:31nCCOCOCCCSCNCOCCCCCCSCCCCCCFCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s11;d12;s12;w14;s15;d16;s17;d18;s16s19;s14;s21;d22;s23;d24;d21s25;s24;s8;s28;s29;s7s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H22FNO3S2
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:12.1225
Area:654.663
Solvation:-4.24407
Coulombic:-46.6469
Bond Count [?]
All:34
Single:24
Double:10
Rotors:8
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:455.567
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:4.82
LogP (Chemaxon):5.7

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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