(E)-N-hydroxy-3-(3-isoquinolin-8-ylsulfanylphenyl)prop-2-enamide

C18H14N2O2S — CID 175473659

IUPAC(E)-N-hydroxy-3-(3-isoquinolin-8-ylsulfanylphenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc(Sc2cccc3ccncc23)c1)NO
InChIInChI=1S/C18H14N2O2S/c21-18(20-22)8-7-13-3-1-5-15(11-13)23-17-6-2-4-14-9-10-19-12-16(14)17/h1-12,22H,(H,20,21)/b8-7+
InChIKeyBWZBBOOSAPAENE-BQYQJAHWSA-N
MW322.39 g/mol
LogP3.90
Rot. Bonds4

About (E)-N-hydroxy-3-(3-isoquinolin-8-ylsulfanylphenyl)prop-2-enamide

(E)-N-hydroxy-3-(3-isoquinolin-8-ylsulfanylphenyl)prop-2-enamide (PubChem CID 175473659) has the molecular formula C18H14N2O2S and a molecular weight of 322.39 g/mol. Its IUPAC name is (E)-N-hydroxy-3-(3-isoquinolin-8-ylsulfanylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-(3-isoquinolin-8-ylsulfanylphenyl)prop-2-enamide
PubChem CID175473659
Molecular FormulaC18H14N2O2S
Molecular Weight322.39 g/mol
Exact Mass322.08
IUPAC Name(E)-N-hydroxy-3-(3-isoquinolin-8-ylsulfanylphenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc(Sc2cccc3ccncc23)c1)NO
InChIInChI=1S/C18H14N2O2S/c21-18(20-22)8-7-13-3-1-5-15(11-13)23-17-6-2-4-14-9-10-19-12-16(14)17/h1-12,22H,(H,20,21)/b8-7+
InChIKeyBWZBBOOSAPAENE-BQYQJAHWSA-N
XLogP3.90
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-hydroxy-3-(3-quinolin-5-ylsulfanylphenyl)prop-2-enamide
CID 175473654
N-hydroxy-3-pyridin-4-ylprop-2-enamide
CID 3623362
[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]-isoquinolin-7-ylsulfamic acid
CID 166063359
3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-pyridin-3-ylbenzamide
CID 23557297
N-hydroxy-3-naphthalen-2-ylprop-2-enamide
CID 54114861
N-hydroxy-3-quinolin-6-ylprop-2-enamide
CID 85112903
3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-pyridin-3-ylmethylideneamino]benzamide
CID 88862096
(E)-3-(4-aminophenyl)-1-isoquinolin-8-ylprop-2-en-1-one
CID 103133533
3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzamide
CID 139378000
S-isoquinolin-8-ylthiohydroxylamine
CID 145138115
(E)-3-isoquinolin-8-ylprop-2-enoic acid
CID 82580096
(E)-N-hydroxy-3-[3-[1-(2-pyridin-4-ylethyl)benzimidazol-2-yl]phenyl]prop-2-enamide
CID 10362593

Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-(3-isoquinolin-8-ylsulfanylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-(3-isoquinolin-8-ylsulfanylphenyl)prop-2-enamide (CID 175473659) is (E)-N-hydroxy-3-(3-isoquinolin-8-ylsulfanylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-(3-isoquinolin-8-ylsulfanylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-(3-isoquinolin-8-ylsulfanylphenyl)prop-2-enamide is O=C(/C=C/c1cccc(Sc2cccc3ccncc23)c1)NO.
What is the InChIKey of (E)-N-hydroxy-3-(3-isoquinolin-8-ylsulfanylphenyl)prop-2-enamide?
The InChIKey is BWZBBOOSAPAENE-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H14N2O2S/c21-18(20-22)8-7-13-3-1-5-15(11-13)23-17-6-2-4-14-9-10-19-12-16(14)17/h1-12,22H,(H,20,21)/b8-7+.
What are the key properties of (E)-N-hydroxy-3-(3-isoquinolin-8-ylsulfanylphenyl)prop-2-enamide?
(E)-N-hydroxy-3-(3-isoquinolin-8-ylsulfanylphenyl)prop-2-enamide has a molecular weight of 322.39 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-(3-isoquinolin-8-ylsulfanylphenyl)prop-2-enamide is sourced from PubChem (CID 175473659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).