Chemical ID: 6898306

Cc1c(c2c(s1)ncn(c2=O)C(C)C(=O)Nc3ccc(cc3)OC)c4ccc(cc4)Cl
Chemical ID:
6898306
Name [?]:
2-[9-(4-chlorophenyl)-8-methyl-2-oxo-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-trien-3-yl]-N-(4-methoxyphenyl)-propanamide
SMILES [?]:
Cc1c(c2c(s1)ncn(c2=O)C(C)C(=O)Nc3ccc(cc3)OC)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C23H20ClN3O3S/c1-13(21(28)26-17-8-10-18(30-3)11-9-17)27-12-25-22-20(23(27)29)19(14(2)31-22)15-4-6-16(24)7-5-15/h4-13H,1-3H3,(H,26,28)
InChi Info:
AuxInfo=1/1/N:13,1,24,26,30,27,29,18,22,19,21,8,12,2,25,28,17,20,3,4,14,5,10,31,7,16,9,15,11,23,6/E:(4,5)(6,7)(8,9)(10,11)/rA:31cCCCCCSNCNCOCCCONCCCCCCOCCCCCCCCl/rB:s1;d2;s3;d4;s2s5;s5;d7;s8;s4s9;d10;s9;s12;s12;d14;s14;s16;s17;d18;s19;d20;d17s21;s20;s23;s3;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H20ClN3O3S
All Atoms:51
Heavy Atoms:31
Chiral Atoms:1
ZAP Information [?]
Total:12.1918
Area:664.463
Solvation:-4.41974
Coulombic:-51.2709
Bond Count [?]
All:34
Single:23
Double:11
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:453.942
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:3.7
LogP (Chemaxon):4.53

Name Annotations

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Descriptor Annotations

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