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Chemical ID: 6898294
Chemical ID:
6898294
Name [?]:
2-[7-(4-ethylphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]-N-(4-methoxyphenyl)-propanamide
SMILES [?]:
CCc1ccc(cc1)c2csc3c2c(=O)n(cn3)C(C)C(=O)Nc4ccc(cc4)OC
InChi [?]:
InChI=1/C24H23N3O3S/c1-4-16-5-7-17(8-6-16)20-13-31-23-21(20)24(29)27(14-25-23)15(2)22(28)26-18-9-11-19(30-3)12-10-18/h5-15H,4H2,1-3H3,(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,20,31,2,4,8,5,7,25,29,26,28,10,17,19,3,6,24,27,9,13,21,12,14,18,23,16,22,15,30,11/E:(5,6)(7,8)(9,10)(11,12)/rA:31cCCCCCCCCCCSCCCONCNCCCONCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;s9d12;s13;d14;s14;s16;s12d17;s16;s19;s19;d21;s21;s23;s24;d25;s26;d27;d24s28;s27;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H23N3O3S |
All Atoms: | 54 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.889 |
Area: | 654.263 |
Solvation: | -4.46759 |
Coulombic: | -51.2865 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 433.524 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.13 |
LogP (Chemaxon): | 4.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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