Chemical ID: 4812863

c1ccc(cc1)SCc2c3c(n[nH]2)OC(=C(C3C4CCCC=C4)C#N)N
Chemical ID:
4812863
Name [?]:
4-amino-2-(1-cyclohex-2-enyl)-9-(phenylsulfanylmethyl)-5-oxa-7,8-diazabicyclo[4.3.0]nona-3,6,9-triene-3-carbonitrile
SMILES [?]:
c1ccc(cc1)SCc2c3c(n[nH]2)OC(=C(C3C4CCCC=C4)C#N)N
InChi [?]:
InChI=1/C20H20N4OS/c21-11-15-17(13-7-3-1-4-8-13)18-16(23-24-20(18)25-19(15)22)12-26-14-9-5-2-6-10-14/h2-3,5-7,9-10,13,17H,1,4,8,12,22H2,(H,23,24)
InChi Info:
AuxInfo=1/1/N:21,1,22,20,2,6,23,19,3,5,24,8,18,4,16,9,17,10,15,11,25,26,13,12,14,7/E:(5,6)(9,10)/rA:26cCCCCCCSCCCCNNOCCCCCCCCCCNN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;s9s12;s11;s14;d15;s10s16;s17;s18;s19;s20;s21;s18d22;s16;t24;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H20N4OS
All Atoms:26
Heavy Atoms:26
Chiral Atoms:2
ZAP Information [?]
Total:10.15
Area:530.957
Solvation:-3.12393
Coulombic:-40.7702
Bond Count [?]
All:29
Single:21
Double:7
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:364.465
H-Bond Donors:2
H-Bond Acceptors:3
XLogP:5.18
LogP (Chemaxon):4.14

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Descriptor Annotations

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