Chemical ID: 4806001

CCOC(=O)C(C(=O)C)Sc1cc(nc2n1nc(c2c3ccc(cc3)Cl)C)C
Chemical ID:
4806001
Name [?]:
ethyl 2-[[9-(4-chlorophenyl)-3,8-dimethyl-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetraen-5-yl]sulfanyl]-3-oxo-butanoate
SMILES [?]:
CCOC(=O)C(C(=O)C)Sc1cc(nc2n1nc(c2c3ccc(cc3)Cl)C)C
InChi [?]:
InChI=1/C20H20ClN3O3S/c1-5-27-20(26)18(13(4)25)28-16-10-11(2)22-19-17(12(3)23-24(16)19)14-6-8-15(21)9-7-14/h6-10,18H,5H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,28,27,9,2,21,25,22,24,12,13,18,7,20,23,11,19,6,15,4,26,14,17,16,8,5,3,10/E:(6,7)(8,9)/rA:28cCCOCOCCOCSCCCNCNNCCCCCCCCClCC/rB:s1;s2;s3;d4;s4;s6;d7;s7;s6;s10;d11;s12;d13;s14;s11s15;s16;d17;d15s18;s19;s20;d21;s22;d23;d20s24;s23;s18;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H20ClN3O3S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:12.1083
Area:617.803
Solvation:-3.33682
Coulombic:-37.4523
Bond Count [?]
All:30
Single:21
Double:9
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:417.91
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:3.7
LogP (Chemaxon):4.19

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Descriptor Annotations

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