2-(2,3-dihydro-1-benzofuran-5-yl)-4-ethanehydrazonoylthiophen-3-ol;1-[5-(2,3-dihydro-1-benzofuran-5-yl)-4-hydroxythiophen-3-yl]ethanone;2-(2,3-dihydro-1H-inden-5-yl)-4-ethanehydrazonoylthiophen-3-ol

C43H42N4O6S3 — CID 172982867

IUPAC2-(2,3-dihydro-1-benzofuran-5-yl)-4-ethanehydrazonoylthiophen-3-ol;1-[5-(2,3-dihydro-1-benzofuran-5-yl)-4-hydroxythiophen-3-yl]ethanone;2-(2,3-dihydro-1H-inden-5-yl)-4-ethanehydrazonoylthiophen-3-ol
SMILESC/C(=N\N)c1csc(-c2ccc3c(c2)CCC3)c1O.C/C(=N\N)c1csc(-c2ccc3c(c2)CCO3)c1O.CC(=O)c1csc(-c2ccc3c(c2)CCO3)c1O
InChIInChI=1S/C15H16N2OS.C14H14N2O2S.C14H12O3S/c1-9(17-16)13-8-19-15(14(13)18)12-6-5-10-3-2-4-11(10)7-12;1-8(16-15)11-7-19-14(13(11)17)10-2-3-12-9(6-10)4-5-18-12;1-8(15)11-7-18-14(13(11)16)10-2-3-12-9(6-10)4-5-17-12/h5-8,18H,2-4,16H2,1H3;2-3,6-7,17H,4-5,15H2,1H3;2-3,6-7,16H,4-5H2,1H3/b17-9+;16-8+;
InChIKeyMLUPLXSGWDAARE-OOPWKWKESA-N
MW807.03 g/mol
LogP9.29
Rot. Bonds6

About 2-(2,3-dihydro-1-benzofuran-5-yl)-4-ethanehydrazonoylthiophen-3-ol;1-[5-(2,3-dihydro-1-benzofuran-5-yl)-4-hydroxythiophen-3-yl]ethanone;2-(2,3-dihydro-1H-inden-5-yl)-4-ethanehydrazonoylthiophen-3-ol

2-(2,3-dihydro-1-benzofuran-5-yl)-4-ethanehydrazonoylthiophen-3-ol;1-[5-(2,3-dihydro-1-benzofuran-5-yl)-4-hydroxythiophen-3-yl]ethanone;2-(2,3-dihydro-1H-inden-5-yl)-4-ethanehydrazonoylthiophen-3-ol (PubChem CID 172982867) has the molecular formula C43H42N4O6S3 and a molecular weight of 807.03 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzofuran-5-yl)-4-ethanehydrazonoylthiophen-3-ol;1-[5-(2,3-dihydro-1-benzofuran-5-yl)-4-hydroxythiophen-3-yl]ethanone;2-(2,3-dihydro-1H-inden-5-yl)-4-ethanehydrazonoylthiophen-3-ol.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzofuran-5-yl)-4-ethanehydrazonoylthiophen-3-ol;1-[5-(2,3-dihydro-1-benzofuran-5-yl)-4-hydroxythiophen-3-yl]ethanone;2-(2,3-dihydro-1H-inden-5-yl)-4-ethanehydrazonoylthiophen-3-ol
PubChem CID172982867
Molecular FormulaC43H42N4O6S3
Molecular Weight807.03 g/mol
Exact Mass806.23
IUPAC Name2-(2,3-dihydro-1-benzofuran-5-yl)-4-ethanehydrazonoylthiophen-3-ol;1-[5-(2,3-dihydro-1-benzofuran-5-yl)-4-hydroxythiophen-3-yl]ethanone;2-(2,3-dihydro-1H-inden-5-yl)-4-ethanehydrazonoylthiophen-3-ol
SMILESC/C(=N\N)c1csc(-c2ccc3c(c2)CCC3)c1O.C/C(=N\N)c1csc(-c2ccc3c(c2)CCO3)c1O.CC(=O)c1csc(-c2ccc3c(c2)CCO3)c1O
InChIInChI=1S/C15H16N2OS.C14H14N2O2S.C14H12O3S/c1-9(17-16)13-8-19-15(14(13)18)12-6-5-10-3-2-4-11(10)7-12;1-8(16-15)11-7-19-14(13(11)17)10-2-3-12-9(6-10)4-5-18-12;1-8(15)11-7-18-14(13(11)16)10-2-3-12-9(6-10)4-5-17-12/h5-8,18H,2-4,16H2,1H3;2-3,6-7,17H,4-5,15H2,1H3;2-3,6-7,16H,4-5H2,1H3/b17-9+;16-8+;
InChIKeyMLUPLXSGWDAARE-OOPWKWKESA-N
XLogP9.29
TPSA172.98 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.03
LogP ≤ 59.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-[3-[1-[5-(2,3-dihydro-1-benzofuran-5-yl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid;2-chloro-4-[3-[1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid;2-chloro-4-[3-[1-[4-hydroxy-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid;methyl 1-[2-[1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxythiophen-3-yl]ethylideneamino]ethanethioyl]piperidine-4-carboxylate;methyl 1-[2-[1-[4-hydroxy-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophen-3-yl]ethylideneamino]ethanethioyl]piperidine-4-carboxylate
CID 157318941
4-[[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamoyl]cyclohexa-1,5-diene-1-carboxylic acid
CID 88958050
1-[2-(3,4-dihydro-2H-chromen-6-yl)phenyl]ethanone
CID 54910597
methyl 1-[[(E)-1-[4-hydroxy-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophen-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylate
CID 88864056
5-(2,3-dihydro-1H-inden-5-yl)-3-ethanehydrazonoyl-1-methylpyrazol-4-ol;1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethanone
CID 159735656
(E)-2-(2,3-dihydro-1-benzofuran-5-yl)ethenol
CID 90352085
1-[1-[4-hydroxy-5-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophen-3-yl]ethylideneamino]-3-[3-(2H-tetrazol-5-yl)phenyl]propane-2-thione
CID 158756066
5-(2,3-dihydro-1-benzofuran-5-yl)-4-methylthiophene-2-carboxylic acid
CID 79997151
1-[3-(3,4-dihydro-2H-chromen-6-yl)phenyl]ethanone
CID 54910642
methyl 4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-2-carboxylate
CID 116966357
1-(2,3-dihydro-1-benzofuran-5-yl)-2-(2,3-dihydro-1H-inden-5-yl)ethanone
CID 114974471
1-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-5-yl]ethanone;ethane
CID 143027008

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-yl)-4-ethanehydrazonoylthiophen-3-ol;1-[5-(2,3-dihydro-1-benzofuran-5-yl)-4-hydroxythiophen-3-yl]ethanone;2-(2,3-dihydro-1H-inden-5-yl)-4-ethanehydrazonoylthiophen-3-ol?
The IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-yl)-4-ethanehydrazonoylthiophen-3-ol;1-[5-(2,3-dihydro-1-benzofuran-5-yl)-4-hydroxythiophen-3-yl]ethanone;2-(2,3-dihydro-1H-inden-5-yl)-4-ethanehydrazonoylthiophen-3-ol (CID 172982867) is 2-(2,3-dihydro-1-benzofuran-5-yl)-4-ethanehydrazonoylthiophen-3-ol;1-[5-(2,3-dihydro-1-benzofuran-5-yl)-4-hydroxythiophen-3-yl]ethanone;2-(2,3-dihydro-1H-inden-5-yl)-4-ethanehydrazonoylthiophen-3-ol.
What is the SMILES notation for 2-(2,3-dihydro-1-benzofuran-5-yl)-4-ethanehydrazonoylthiophen-3-ol;1-[5-(2,3-dihydro-1-benzofuran-5-yl)-4-hydroxythiophen-3-yl]ethanone;2-(2,3-dihydro-1H-inden-5-yl)-4-ethanehydrazonoylthiophen-3-ol?
The canonical SMILES for 2-(2,3-dihydro-1-benzofuran-5-yl)-4-ethanehydrazonoylthiophen-3-ol;1-[5-(2,3-dihydro-1-benzofuran-5-yl)-4-hydroxythiophen-3-yl]ethanone;2-(2,3-dihydro-1H-inden-5-yl)-4-ethanehydrazonoylthiophen-3-ol is C/C(=N\N)c1csc(-c2ccc3c(c2)CCC3)c1O.C/C(=N\N)c1csc(-c2ccc3c(c2)CCO3)c1O.CC(=O)c1csc(-c2ccc3c(c2)CCO3)c1O.
What is the InChIKey of 2-(2,3-dihydro-1-benzofuran-5-yl)-4-ethanehydrazonoylthiophen-3-ol;1-[5-(2,3-dihydro-1-benzofuran-5-yl)-4-hydroxythiophen-3-yl]ethanone;2-(2,3-dihydro-1H-inden-5-yl)-4-ethanehydrazonoylthiophen-3-ol?
The InChIKey is MLUPLXSGWDAARE-OOPWKWKESA-N. The full InChI is InChI=1S/C15H16N2OS.C14H14N2O2S.C14H12O3S/c1-9(17-16)13-8-19-15(14(13)18)12-6-5-10-3-2-4-11(10)7-12;1-8(16-15)11-7-19-14(13(11)17)10-2-3-12-9(6-10)4-5-18-12;1-8(15)11-7-18-14(13(11)16)10-2-3-12-9(6-10)4-5-17-12/h5-8,18H,2-4,16H2,1H3;2-3,6-7,17H,4-5,15H2,1H3;2-3,6-7,16H,4-5H2,1H3/b17-9+;16-8+;.
What are the key properties of 2-(2,3-dihydro-1-benzofuran-5-yl)-4-ethanehydrazonoylthiophen-3-ol;1-[5-(2,3-dihydro-1-benzofuran-5-yl)-4-hydroxythiophen-3-yl]ethanone;2-(2,3-dihydro-1H-inden-5-yl)-4-ethanehydrazonoylthiophen-3-ol?
2-(2,3-dihydro-1-benzofuran-5-yl)-4-ethanehydrazonoylthiophen-3-ol;1-[5-(2,3-dihydro-1-benzofuran-5-yl)-4-hydroxythiophen-3-yl]ethanone;2-(2,3-dihydro-1H-inden-5-yl)-4-ethanehydrazonoylthiophen-3-ol has a molecular weight of 807.03 g/mol, XLogP of 9.29, 6 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzofuran-5-yl)-4-ethanehydrazonoylthiophen-3-ol;1-[5-(2,3-dihydro-1-benzofuran-5-yl)-4-hydroxythiophen-3-yl]ethanone;2-(2,3-dihydro-1H-inden-5-yl)-4-ethanehydrazonoylthiophen-3-ol is sourced from PubChem (CID 172982867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).