Chemical ID: 6430473

c1cc(sc1c2c(cc(cc2Cl)Cl)Cl)C3C(=C(OC4=C3C(=O)CCC4)N)C#N
Chemical ID:
6430473
Name [?]:
2-amino-5-oxo-4-[5-(2,4,6-trichlorophenyl)-2-thienyl]-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILES [?]:
c1cc(sc1c2c(cc(cc2Cl)Cl)Cl)C3C(=C(OC4=C3C(=O)CCC4)N)C#N
InChi [?]:
InChI=1/C20H13Cl3N2O2S/c21-9-6-11(22)18(12(23)7-9)16-5-4-15(28-16)17-10(8-24)20(25)27-14-3-1-2-13(26)19(14)17/h4-7,17H,1-3,25H2
InChi Info:
AuxInfo=1/0/N:24,23,25,2,1,8,10,27,9,16,7,11,21,19,3,5,15,6,20,17,13,14,12,28,26,22,18,4/E:(6,7)(11,12)(22,23)/rA:28cCCCSCCCCCCCClClClCCCOCCCOCCCNCN/rB:s1;d2;s3;d1s4;s5;s6;d7;s8;d9;d6s10;s11;s9;s7;s3;s15;d16;s17;s18;s15d19;s20;d21;s21;s23;s19s24;s17;s16;t27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H13Cl3N2O2S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:11.5247
Area:594.869
Solvation:-3.34707
Coulombic:-35.3168
Bond Count [?]
All:31
Single:22
Double:8
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:451.754
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:4.19
LogP (Chemaxon):3.95

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Descriptor Annotations

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