Chemical ID: 4647076

COc1ccc(c(c1)OC)NC(=O)c2c(c3cc(c(nc3s2)N)C#N)N
Chemical ID:
4647076
Name [?]:
4,9-diamino-3-cyano-N-(2,4-dimethoxyphenyl)-7-thia-5-azabicyclo[4.3.0]nona-2,4,8,10-tetraene-8-carboxamide
SMILES [?]:
COc1ccc(c(c1)OC)NC(=O)c2c(c3cc(c(nc3s2)N)C#N)N
InChi [?]:
InChI=1/C17H15N5O3S/c1-24-9-3-4-11(12(6-9)25-2)21-16(23)14-13(19)10-5-8(7-18)15(20)22-17(10)26-14/h3-6H,19H2,1-2H3,(H2,20,22)(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,10,4,5,17,8,24,18,3,16,6,7,15,14,19,12,21,25,26,23,11,20,13,2,9,22/rA:26nCOCCCCCCOCNCOCCCCCCNCSNCNN/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;s11;d12;s12;d14;s15;s16;d17;s18;d19;d16s20;s14s21;s19;s18;t24;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H15N5O3S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:9.73145
Area:573.783
Solvation:-4.61314
Coulombic:-77.3067
Bond Count [?]
All:28
Single:19
Double:8
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:369.399
H-Bond Donors:5
H-Bond Acceptors:7
XLogP:2.02
LogP (Chemaxon):2.1

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Descriptor Annotations

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