Chemical ID: 3855606

Cc1cc2c(s1)N(C(=O)CN=C2c3ccccc3)CC(=O)N4CCCC4
Chemical ID:
3855606
Name [?]:
9-methyl-2-phenyl-6-(pyrrolidin-1-ylcarbonylmethyl)-8-thia-3,6-diazabicyclo[5.3.0]deca-2,9,11-trien-5-one
SMILES [?]:
Cc1cc2c(s1)N(C(=O)CN=C2c3ccccc3)CC(=O)N4CCCC4
InChi [?]:
InChI=1/C20H21N3O2S/c1-14-11-16-19(15-7-3-2-4-8-15)21-12-17(24)23(20(16)26-14)13-18(25)22-9-5-6-10-22/h2-4,7-8,11H,5-6,9-10,12-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,16,15,17,24,25,14,18,23,26,3,10,19,2,13,4,8,20,12,5,11,22,7,9,21,6/E:(3,4)(5,6)(7,8)(9,10)/rA:26nCCCCCSNCOCNCCCCCCCCCONCCCC/rB:s1;d2;s3;d4;s2s5;s5;s7;d8;s8;s10;s4d11;s12;s13;d14;s15;d16;d13s17;s7;s19;d20;s20;s22;s23;s24;s22s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H21N3O2S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:10.3621
Area:562.059
Solvation:-3.68939
Coulombic:-39.4886
Bond Count [?]
All:29
Single:21
Double:8
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:367.466
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:1.31
LogP (Chemaxon):1.58

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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