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Chemical ID: 6024007
Chemical ID:
6024007
Name [?]:
2-chloro-N-[[2-(3,4-dimethoxyphenyl)ethyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-isobutyl-propanamide
SMILES [?]:
Cc1ccsc1CN(CCc2ccc(c(c2)OC)OC)C(=O)CN(CC(C)C)C(=O)C(C)Cl
InChi [?]:
InChI=1/C25H35ClN2O4S/c1-17(2)14-28(25(30)19(4)26)16-24(29)27(15-23-18(3)10-12-33-23)11-9-20-7-8-21(31-5)22(13-20)32-6/h7-8,10,12-13,17,19H,9,11,14-16H2,1-6H3
InChi Info:
AuxInfo=1/0/N:27,28,1,32,20,18,12,13,10,3,9,4,16,25,7,23,26,2,31,11,14,15,6,21,29,33,8,24,22,30,19,17,5/E:(1,2)/rA:33cCCCCSCCNCCCCCCCCOCOCCOCNCCCCCOCCCl/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s15;s17;s14;s19;s8;d21;s21;s23;s24;s25;s26;s26;s24;d29;s29;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H35ClN2O4S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.6616 |
Area: | 720.461 |
Solvation: | -7.34992 |
Coulombic: | -48.1893 |
Bond Count [?]
All: | 34 |
Single: | 27 |
Double: | 7 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 495.075 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.12 |
LogP (Chemaxon): | 4.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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