3-[2-[5-(3,4-dihydroxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-1-benzothiophene-5,6-diol

C18H13N3O7S — CID 142496844

IUPAC3-[2-[5-(3,4-dihydroxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-1-benzothiophene-5,6-diol
SMILESO=[N+]([O-])c1cc(-c2nc(CCc3csc4cc(O)c(O)cc34)no2)cc(O)c1O
InChIInChI=1S/C18H13N3O7S/c22-12-5-10-8(7-29-15(10)6-13(12)23)1-2-16-19-18(28-20-16)9-3-11(21(26)27)17(25)14(24)4-9/h3-7,22-25H,1-2H2
InChIKeyUTGBUPWYAYYCOO-UHFFFAOYSA-N
MW415.38 g/mol
LogP3.47
Rot. Bonds5

About 3-[2-[5-(3,4-dihydroxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-1-benzothiophene-5,6-diol

3-[2-[5-(3,4-dihydroxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-1-benzothiophene-5,6-diol (PubChem CID 142496844) has the molecular formula C18H13N3O7S and a molecular weight of 415.38 g/mol. Its IUPAC name is 3-[2-[5-(3,4-dihydroxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-1-benzothiophene-5,6-diol.

Molecular Properties

Compound Name3-[2-[5-(3,4-dihydroxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-1-benzothiophene-5,6-diol
PubChem CID142496844
Molecular FormulaC18H13N3O7S
Molecular Weight415.38 g/mol
Exact Mass415.05
IUPAC Name3-[2-[5-(3,4-dihydroxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-1-benzothiophene-5,6-diol
SMILESO=[N+]([O-])c1cc(-c2nc(CCc3csc4cc(O)c(O)cc34)no2)cc(O)c1O
InChIInChI=1S/C18H13N3O7S/c22-12-5-10-8(7-29-15(10)6-13(12)23)1-2-16-19-18(28-20-16)9-3-11(21(26)27)17(25)14(24)4-9/h3-7,22-25H,1-2H2
InChIKeyUTGBUPWYAYYCOO-UHFFFAOYSA-N
XLogP3.47
TPSA162.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.38
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-5-[2-[5-(3,4-dihydroxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethyl]benzene-1,2,3-triol
CID 142496716
5-[3-[3-(4-hydroxyphenyl)propyl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 142496931
5-[3-[(3,4-dihydroxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 142496898
5-[3-(3,4-difluoro-5-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 142496891
5-[3-(5-hydroxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 142497013
5-[3-(3-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 142496865
5-[3-[(3Z)-2,5-dichloro-4,6-dimethylhepta-1,3,5-trien-3-yl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 136988307
5-[3-(2-bromo-5-chloro-4,6-dimethoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 136627482
3-nitro-5-[3-(2-phenylethyl)-1,2-oxazol-5-yl]benzene-1,2-diol
CID 142496699
5-(4-chloro-3-nitrophenyl)-3-ethyl-1,2,4-oxadiazole
CID 23010472
5-[3-[1-hydroxy-2-(trifluoromethyl)pyridin-1-ium-3-yl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 143797422
5-[3-[2-methoxy-6-phenyl-4-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 136628039

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-(3,4-dihydroxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-1-benzothiophene-5,6-diol?
The IUPAC name of 3-[2-[5-(3,4-dihydroxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-1-benzothiophene-5,6-diol (CID 142496844) is 3-[2-[5-(3,4-dihydroxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-1-benzothiophene-5,6-diol.
What is the SMILES notation for 3-[2-[5-(3,4-dihydroxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-1-benzothiophene-5,6-diol?
The canonical SMILES for 3-[2-[5-(3,4-dihydroxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-1-benzothiophene-5,6-diol is O=[N+]([O-])c1cc(-c2nc(CCc3csc4cc(O)c(O)cc34)no2)cc(O)c1O.
What is the InChIKey of 3-[2-[5-(3,4-dihydroxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-1-benzothiophene-5,6-diol?
The InChIKey is UTGBUPWYAYYCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O7S/c22-12-5-10-8(7-29-15(10)6-13(12)23)1-2-16-19-18(28-20-16)9-3-11(21(26)27)17(25)14(24)4-9/h3-7,22-25H,1-2H2.
What are the key properties of 3-[2-[5-(3,4-dihydroxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-1-benzothiophene-5,6-diol?
3-[2-[5-(3,4-dihydroxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-1-benzothiophene-5,6-diol has a molecular weight of 415.38 g/mol, XLogP of 3.47, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-(3,4-dihydroxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-1-benzothiophene-5,6-diol is sourced from PubChem (CID 142496844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).