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Chemical ID: 7400380
Chemical ID:
7400380
Name [?]:
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-methyl-2-thienyl)-methanone
SMILES [?]:
Cc1ccsc1C(=O)N2CCc3cc(c(cc3C2)OC)OC
InChi [?]:
InChI=1/C17H19NO3S/c1-11-5-7-22-16(11)17(19)18-6-4-12-8-14(20-2)15(21-3)9-13(12)10-18/h5,7-9H,4,6,10H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,22,20,11,3,10,4,13,16,18,2,12,17,14,15,6,7,9,8,21,19,5/rA:22nCCCCSCCONCCCCCCCCCOCOC/rB:s1;s2;d3;s4;d2s5;s6;d7;s7;s9;s10;s11;s12;d13;s14;d15;d12s16;s9s17;s15;s19;s14;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H19NO3S |
All Atoms: | 41 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.33863 |
Area: | 494.738 |
Solvation: | -5.02983 |
Coulombic: | -32.342 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 317.404 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 1.86 |
LogP (Chemaxon): | 2.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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