Chemical ID: 6356511

Cc1ccc(cc1)C=CC(=O)Nc2c(c3c(s2)CCCCC3)C(=O)N
Chemical ID:
6356511
Name [?]:
9-[3-(p-tolyl)prop-2-enoylamino]-8-thiabicyclo[5.3.0]deca-9,11-diene-10-carboxamide
SMILES [?]:
Cc1ccc(cc1)C=CC(=O)Nc2c(c3c(s2)CCCCC3)C(=O)N
InChi [?]:
InChI=1/C20H22N2O2S/c1-13-7-9-14(10-8-13)11-12-17(23)22-20-18(19(21)24)15-5-3-2-4-6-16(15)25-20/h7-12H,2-6H2,1H3,(H2,21,24)(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,20,21,19,22,18,3,7,4,6,8,9,2,5,15,16,10,14,23,13,25,12,11,24,17/E:(7,8)(9,10)/rA:25nCCCCCCCCCCONCCCCSCCCCCCON/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;d10;s10;s12;d13;s14;d15;s13s16;s16;s18;s19;s20;s15s21;s14;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H22N2O2S
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:10.4279
Area:549.558
Solvation:-3.31102
Coulombic:-47.7665
Bond Count [?]
All:27
Single:19
Double:8
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:354.467
H-Bond Donors:3
H-Bond Acceptors:4
XLogP:3.31
LogP (Chemaxon):4.28

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