Chemical ID: 6898294

CCc1ccc(cc1)c2csc3c2c(=O)n(cn3)C(C)C(=O)Nc4ccc(cc4)OC
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

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Descriptor Annotations

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