Chemical ID: 4161531

Cc1c2c(ncn(c2=O)Cc3ccc(cc3)Cl)sc1C(=O)OC(C)C
Chemical ID:
4161531
Name [?]:
isopropyl 3-[(4-chlorophenyl)methyl]-9-methyl-2-oxo-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-triene-8-carboxylate
SMILES [?]:
Cc1c2c(ncn(c2=O)Cc3ccc(cc3)Cl)sc1C(=O)OC(C)C
InChi [?]:
InChI=1/C18H17ClN2O3S/c1-10(2)24-18(23)15-11(3)14-16(25-15)20-9-21(17(14)22)8-12-4-6-13(19)7-5-12/h4-7,9-10H,8H2,1-3H3
InChi Info:
AuxInfo=1/0/N:24,25,1,12,16,13,15,10,6,23,2,11,14,3,19,4,8,20,17,5,7,9,21,22,18/E:(1,2)(4,5)(6,7)/rA:25nCCCCNCNCOCCCCCCCClSCCOOCCC/rB:s1;s2;d3;s4;d5;s6;s3s7;d8;s7;s10;s11;d12;s13;d14;d11s15;s14;s4;d2s18;s19;d20;s20;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H17ClN2O3S
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:11.7432
Area:573.388
Solvation:-2.59152
Coulombic:-43.4542
Bond Count [?]
All:27
Single:19
Double:8
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:376.858
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:3.07
LogP (Chemaxon):3.77

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