Chemical ID: 7277700

COc1ccc(cc1OC)CCN2CC(CC2=O)C(=O)NCc3cccs3
Chemical ID:
7277700
Name [?]:
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(2-thienylmethyl)pyrrolidine-3-carboxamide
SMILES [?]:
COc1ccc(cc1OC)CCN2CC(CC2=O)C(=O)NCc3cccs3
InChi [?]:
InChI=1/C20H24N2O4S/c1-25-17-6-5-14(10-18(17)26-2)7-8-22-13-15(11-19(22)23)20(24)21-12-16-4-3-9-27-16/h3-6,9-10,15H,7-8,11-13H2,1-2H3,(H,21,24)
InChi Info:
AuxInfo=1/1/N:1,10,25,24,5,4,11,12,26,7,16,22,14,6,15,23,3,8,17,19,21,13,18,20,2,9,27/rA:27cCOCCCCCCOCCCNCCCCOCONCCCCCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;s14;s15;s13s16;d17;s15;d19;s19;s21;s22;d23;s24;d25;s23s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H24N2O4S
All Atoms:51
Heavy Atoms:27
Chiral Atoms:1
ZAP Information [?]
Total:9.09271
Area:641.293
Solvation:-6.93962
Coulombic:-50.148
Bond Count [?]
All:29
Single:22
Double:7
Rotors:9
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:388.482
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:0.87
LogP (Chemaxon):1.17

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