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Chemical ID: 5187377
Chemical ID:
5187377
Name [?]:
2-[7-(4-ethoxyphenyl)-8-methyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]-N-(2-methoxyphenyl)-acetamide
SMILES [?]:
CCOc1ccc(cc1)c2c(sc3c2c(=O)n(cn3)CC(=O)Nc4ccccc4OC)C
InChi [?]:
InChI=1/C24H23N3O4S/c1-4-31-17-11-9-16(10-12-17)21-15(2)32-23-22(21)24(29)27(14-25-23)13-20(28)26-18-7-5-6-8-19(18)30-3/h5-12,14H,4,13H2,1-3H3,(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,32,31,2,26,27,25,28,6,8,5,9,20,18,11,7,4,24,29,21,10,14,13,15,19,23,17,22,16,30,3,12/E:(9,10)(11,12)/rA:32nCCOCCCCCCCCSCCCONCNCCONCCCCCCOCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;s12;s10d13;s14;d15;s15;s17;s13d18;s17;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;s29;s30;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H23N3O4S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8103 |
Area: | 673.203 |
Solvation: | -6.01983 |
Coulombic: | -57.5784 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 449.523 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.89 |
LogP (Chemaxon): | 3.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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