Chemical ID: 6898003

Cc1ccccc1NC(=O)C(C)n2cnc3c(c2=O)c(cs3)c4ccc(c(c4)C)C
Chemical ID:
6898003
Name [?]:
2-[7-(3,4-dimethylphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]-N-(o-tolyl)propanamide
SMILES [?]:
Cc1ccccc1NC(=O)C(C)n2cnc3c(c2=O)c(cs3)c4ccc(c(c4)C)C
InChi [?]:
InChI=1/C24H23N3O2S/c1-14-9-10-18(11-16(14)3)19-12-30-23-21(19)24(29)27(13-25-23)17(4)22(28)26-20-8-6-5-7-15(20)2/h5-13,17H,1-4H3,(H,26,28)
InChi Info:
AuxInfo=1/1/N:30,1,29,12,4,5,3,6,25,24,28,21,14,26,2,27,11,23,20,7,17,9,16,18,15,8,13,10,19,22/rA:30cCCCCCCCNCOCCNCNCCCOCCSCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s11;s13;d14;s15;d16;s13s17;d18;s17;d20;s16s21;s20;s23;d24;s25;d26;d23s27;s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H23N3O2S
All Atoms:53
Heavy Atoms:30
Chiral Atoms:1
ZAP Information [?]
Total:12.5902
Area:629.491
Solvation:-3.14707
Coulombic:-44.4879
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:4.41
LogP (Chemaxon):5.02

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Descriptor Annotations

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