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Chemical ID: 6897948
Chemical ID:
6897948
Name [?]:
2-[7-(3,4-dimethylphenyl)-8-methyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]-N-phenyl-propanamide
SMILES [?]:
Cc1ccc(cc1C)c2c(sc3c2c(=O)n(cn3)C(C)C(=O)Nc4ccccc4)C
InChi [?]:
InChI=1/C24H23N3O2S/c1-14-10-11-18(12-15(14)2)20-17(4)30-23-21(20)24(29)27(13-25-23)16(3)22(28)26-19-8-6-5-7-9-19/h5-13,16H,1-4H3,(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,8,20,30,27,26,28,25,29,3,4,6,17,2,7,19,10,5,24,9,13,21,12,14,18,23,16,22,15,11/E:(6,7)(8,9)/rA:30cCCCCCCCCCCSCCCONCNCCCONCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;s10;s11;s9d12;s13;d14;s14;s16;s12d17;s16;s19;s19;d21;s21;s23;s24;d25;s26;d27;d24s28;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H23N3O2S |
All Atoms: | 53 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.5616 |
Area: | 631.229 |
Solvation: | -3.21909 |
Coulombic: | -44.4571 |
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: | 4.04 |
LogP (Chemaxon): | 5.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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