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Chemical ID: 7277750
Chemical ID:
7277750
Name [?]:
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-thienylcarbonyl)pyrrolidine-2-carboxamide
SMILES [?]:
COc1ccc(cc1OC)CCNC(=O)C2CCCN2C(=O)c3cccs3
InChi [?]:
InChI=1/C20H24N2O4S/c1-25-16-8-7-14(13-17(16)26-2)9-10-21-19(23)15-5-3-11-22(15)20(24)18-6-4-12-27-18/h4,6-8,12-13,15H,3,5,9-11H2,1-2H3,(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,10,18,25,17,24,5,4,11,12,19,26,7,6,16,3,8,23,14,21,13,20,15,22,2,9,27/rA:27cCOCCCCCCOCCCNCOCCCCNCOCCCCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;d14;s14;s16;s17;s18;s16s19;s20;d21;s21;d23;s24;d25;s23s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H24N2O4S |
All Atoms: | 51 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.60969 |
Area: | 618.856 |
Solvation: | -6.86171 |
Coulombic: | -53.304 |
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: | 1.81 |
LogP (Chemaxon): | 1.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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