Chemical ID: 5267611

c1ccc2c(c1)cccc2c3nnc(o3)SCC#CCOC(=O)c4cccs4
Chemical ID:
5267611
Name [?]:
4-[[5-(1-naphthyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl thiophene-2-carboxylate
SMILES [?]:
c1ccc2c(c1)cccc2c3nnc(o3)SCC#CCOC(=O)c4cccs4
InChi [?]:
InChI=1/C21H14N2O3S2/c24-20(18-11-6-14-27-18)25-12-3-4-13-28-21-23-22-19(26-21)17-10-5-8-15-7-1-2-9-16(15)17/h1-2,5-11,14H,12-13H2
InChi Info:
AuxInfo=1/0/N:1,2,19,18,8,26,6,7,3,9,25,20,17,27,5,4,10,24,11,22,14,12,13,23,21,15,28,16/rA:28nCCCCCCCCCCCNNCOSCCCCOCOCCCCS/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s10;d11;s12;d13;s11s14;s14;s16;s17;t18;s19;s20;s21;d22;s22;d24;s25;d26;s24s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H14N2O3S2
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:13.954
Area:662.356
Solvation:-2.60494
Coulombic:-39.5816
Bond Count [?]
All:31
Single:20
Double:10
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:406.48
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:5.75
LogP (Chemaxon):4.5

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Descriptor Annotations

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