Chemical ID: 4304726

CCN(CC)c1ccc(cc1)C=c2c(=O)n3c(=NC(=C(C3c4ccc(cc4)N(C)C)C(=O)OCC)C)s2
Chemical ID:
4304726
Name [?]:
ethyl 8-[(4-diethylaminophenyl)methylene]-2-(4-dimethylaminophenyl)-4-methyl-9-oxo-7-thia-1,5-diazabicyclo[4.3.0]nona-3,5-diene-3-carboxylate
SMILES [?]:
CCN(CC)c1ccc(cc1)C=c2c(=O)n3c(=NC(=C(C3c4ccc(cc4)N(C)C)C(=O)OCC)C)s2
InChi [?]:
InChI=1/C29H34N4O3S/c1-7-32(8-2)23-14-10-20(11-15-23)18-24-27(34)33-26(21-12-16-22(17-13-21)31(5)6)25(28(35)36-9-3)19(4)30-29(33)37-24/h10-18,26H,7-9H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,5,35,36,29,30,2,4,34,8,10,23,27,7,11,24,26,12,19,9,22,25,6,13,20,21,14,31,17,18,28,3,16,15,32,33,37/E:(1,2)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)/rA:37cCCNCCCCCCCCCCCONCNCCCCCCCCCNCCCOOCCCS/rB:s1;s2;s3;s4;s3;s6;d7;s8;d9;d6s10;s9;w12;s13;d14;s14;s16;d17;s18;d19;s16s20;s21;s22;d23;s24;d25;d22s26;s25;s28;s28;s20;d31;s31;s33;s34;s19;s13s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H34N4O3S
All Atoms:37
Heavy Atoms:37
Chiral Atoms:1
ZAP Information [?]
Total:15.1311
Area:751.881
Solvation:-3.66588
Coulombic:-56.3291
Bond Count [?]
All:40
Single:29
Double:11
Rotors:9
Chiral:1
Rigid Segments:8
Chemical Properties
Molecular Weight:518.671
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:4.92
LogP (Chemaxon):5.43

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue