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Chemical ID: 6898003
Chemical ID:
6898003
Name [?]:
2-[7-(3,4-dimethylphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]-N-(o-tolyl)propanamide
SMILES [?]:
Cc1ccccc1NC(=O)C(C)n2cnc3c(c2=O)c(cs3)c4ccc(c(c4)C)C
InChi [?]:
InChI=1/C24H23N3O2S/c1-14-9-10-18(11-16(14)3)19-12-30-23-21(19)24(29)27(13-25-23)17(4)22(28)26-20-8-6-5-7-15(20)2/h5-13,17H,1-4H3,(H,26,28)
InChi Info:
AuxInfo=1/1/N:30,1,29,12,4,5,3,6,25,24,28,21,14,26,2,27,11,23,20,7,17,9,16,18,15,8,13,10,19,22/rA:30cCCCCCCCNCOCCNCNCCCOCCSCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s11;s13;d14;s15;d16;s13s17;d18;s17;d20;s16s21;s20;s23;d24;s25;d26;d23s27;s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H23N3O2S |
All Atoms: | 53 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.5902 |
Area: | 629.491 |
Solvation: | -3.14707 |
Coulombic: | -44.4879 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 417.524 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.41 |
LogP (Chemaxon): | 5.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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