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Chemical ID: 7277700
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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