Summary

IMPPAT Phytochemical identifier: IMPHY006594

Phytochemical name: 5-(3-Buten-1-ynyl)-2,2'-bithiophene

Synonymous chemical names:
5-(3-buten-1-ynyl)-2,2'-bithienyl, 5-(but-3-en-1-ynyl-2,2'-bithienyl

External chemical identifiers:
CID:70813, ChEMBL:CHEMBL2252901, ChEBI:2015, ZINC:ZINC000001531095, SureChEMBL:SCHEMBL4785589

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Chemical structure information

SMILES:
C=CC#Cc1ccc(s1)c1cccs1

InChI:
InChI=1S/C12H8S2/c1-2-3-5-10-7-8-12(14-10)11-6-4-9-13-11/h2,4,6-9H,1H2

InChIKey:
GWAIEOFEEWQORO-UHFFFAOYSA-N

DeepSMILES:
C=CC#Cccccs5)ccccs5

Functional groups:
cC#CC=C, csc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1csc(-c2cccs2)c1

Scaffold Graph/Node level:
C1CSC(C2CCCS2)C1

Scaffold Graph level:
C1CCC(C2CCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Bi- and oligothiophenes

NP-Likeness score: 0.317

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Chemical structure download