Chemical ID: 6898244

CCc1ccc(cc1)c2csc3c2c(=O)n(cn3)C(C)C(=O)Nc4ccc(cc4C)C
Chemical ID:
6898244
Name [?]:
N-(2,4-dimethylphenyl)-2-[7-(4-ethylphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]-propanamide
SMILES [?]:
CCc1ccc(cc1)c2csc3c2c(=O)n(cn3)C(C)C(=O)Nc4ccc(cc4C)C
InChi [?]:
InChI=1/C25H25N3O2S/c1-5-18-7-9-19(10-8-18)20-13-31-24-22(20)25(30)28(14-26-24)17(4)23(29)27-21-11-6-15(2)12-16(21)3/h6-14,17H,5H2,1-4H3,(H,27,29)
InChi Info:
AuxInfo=1/1/N:1,31,30,20,2,26,4,8,5,7,25,28,10,17,27,29,19,3,6,9,24,13,21,12,14,18,23,16,22,15,11/E:(7,8)(9,10)/rA:31cCCCCCCCCCCSCCCONCNCCCONCCCCCCCC/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;s29;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H25N3O2S
All Atoms:56
Heavy Atoms:31
Chiral Atoms:1
ZAP Information [?]
Total:13.2479
Area:657.096
Solvation:-3.17951
Coulombic:-44.7881
Bond Count [?]
All:34
Single:23
Double:11
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:431.551
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.88
LogP (Chemaxon):5.41

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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