Chemical ID: 4534257

CC1(Cc2c(sc(c2C#N)NC(=O)CN3C(=O)C4CC=C(CC4C3=O)Cl)CO1)C
Chemical ID:
4534257
Name [?]:
2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(9-cyano-3,3-dimethyl-4-oxa-7-thiabicyclo[4.3.0]nona-8,10-dien-8-yl)-acetamide
SMILES [?]:
CC1(Cc2c(sc(c2C#N)NC(=O)CN3C(=O)C4CC=C(CC4C3=O)Cl)CO1)C
InChi [?]:
InChI=1/C20H20ClN3O4S/c1-20(2)6-13-14(7-22)17(29-15(13)9-28-20)23-16(25)8-24-18(26)11-4-3-10(21)5-12(11)19(24)27/h3,11-12H,4-6,8-9H2,1-2H3,(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,29,20,19,22,3,9,14,27,21,18,23,4,8,5,12,7,16,24,2,26,10,11,15,13,17,25,28,6/E:(1,2)/rA:29cCCCCCSCCCNNCOCNCOCCCCCCCOClCOC/rB:s1;s2;s3;d4;s5;s6;s4d7;s8;t9;s7;s11;d12;s12;s14;s15;d16;s16;s18;s19;d20;s21;s18s22;s15s23;d24;s21;s5;s2s27;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H20ClN3O4S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:2
ZAP Information [?]
Total:9.825
Area:627.551
Solvation:-5.86377
Coulombic:-53.5649
Bond Count [?]
All:32
Single:25
Double:6
Rotors:4
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:433.909
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:0.08
LogP (Chemaxon):0.41

Name Annotations

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Descriptor Annotations

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