(E)-3-[4-[2-(diethylamino)ethylsulfanyl]-3-(2-oxo-2-thiophen-2-ylethyl)phenyl]-N-hydroxyprop-2-enamide

C21H26N2O3S2 — CID 58425805

IUPAC(E)-3-[4-[2-(diethylamino)ethylsulfanyl]-3-(2-oxo-2-thiophen-2-ylethyl)phenyl]-N-hydroxyprop-2-enamide
SMILESCCN(CC)CCSc1ccc(/C=C/C(=O)NO)cc1CC(=O)c1cccs1
InChIInChI=1S/C21H26N2O3S2/c1-3-23(4-2)11-13-28-19-9-7-16(8-10-21(25)22-26)14-17(19)15-18(24)20-6-5-12-27-20/h5-10,12,14,26H,3-4,11,13,15H2,1-2H3,(H,22,25)/b10-8+
InChIKeyGEXMNFVGFNTDAA-CSKARUKUSA-N
MW418.58 g/mol
LogP4.13
Rot. Bonds11

About (E)-3-[4-[2-(diethylamino)ethylsulfanyl]-3-(2-oxo-2-thiophen-2-ylethyl)phenyl]-N-hydroxyprop-2-enamide

(E)-3-[4-[2-(diethylamino)ethylsulfanyl]-3-(2-oxo-2-thiophen-2-ylethyl)phenyl]-N-hydroxyprop-2-enamide (PubChem CID 58425805) has the molecular formula C21H26N2O3S2 and a molecular weight of 418.58 g/mol. Its IUPAC name is (E)-3-[4-[2-(diethylamino)ethylsulfanyl]-3-(2-oxo-2-thiophen-2-ylethyl)phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[2-(diethylamino)ethylsulfanyl]-3-(2-oxo-2-thiophen-2-ylethyl)phenyl]-N-hydroxyprop-2-enamide
PubChem CID58425805
Molecular FormulaC21H26N2O3S2
Molecular Weight418.58 g/mol
Exact Mass418.14
IUPAC Name(E)-3-[4-[2-(diethylamino)ethylsulfanyl]-3-(2-oxo-2-thiophen-2-ylethyl)phenyl]-N-hydroxyprop-2-enamide
SMILESCCN(CC)CCSc1ccc(/C=C/C(=O)NO)cc1CC(=O)c1cccs1
InChIInChI=1S/C21H26N2O3S2/c1-3-23(4-2)11-13-28-19-9-7-16(8-10-21(25)22-26)14-17(19)15-18(24)20-6-5-12-27-20/h5-10,12,14,26H,3-4,11,13,15H2,1-2H3,(H,22,25)/b10-8+
InChIKeyGEXMNFVGFNTDAA-CSKARUKUSA-N
XLogP4.13
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-3-[3-acetamido-4-[2-(diethylamino)ethylsulfanyl]phenyl]-N-hydroxyprop-2-enamide
CID 42613822
3-[4-[2-(diethylamino)ethylsulfanyl]-3-(prop-2-enylamino)phenyl]-N-hydroxyprop-2-enamide
CID 90951227
(E)-3-[3-(butylcarbamothioylamino)-4-[2-(diethylamino)ethylsulfanyl]phenyl]-N-hydroxyprop-2-enamide
CID 72544182
(E)-3-[4-[2-(diethylamino)ethylsulfanyl]-3-(hexylcarbamothioylamino)phenyl]-N-hydroxyprop-2-enamide
CID 72544404
methyl (E)-3-[3-amino-4-[2-(diethylamino)ethylsulfanyl]phenyl]prop-2-enoate
CID 67385624
(E)-N-hydroxy-3-[3-methyl-4-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]phenyl]prop-2-enamide
CID 11652550
3-[3-chloro-4-(3-oxo-3-thiophen-2-ylprop-1-enyl)phenyl]-N-hydroxyprop-2-enamide
CID 73038212
N-hydroxy-3-[2-(thiophene-2-carbonyl)-1,3-dihydroisoindol-5-yl]prop-2-enamide
CID 74373668
N'-[(E)-3-(4-bromophenyl)prop-2-enoyl]thiophene-2-carbohydrazide
CID 9479090
N'-[3-(4-methylphenyl)prop-2-enoyl]thiophene-2-carbohydrazide
CID 917715
3-[4-(3-oxo-3-thiophen-2-ylprop-1-enyl)phenyl]-1-thiophen-2-ylprop-2-en-1-one
CID 71356375
(E)-3-[2-[[but-1-ynyl(methyl)amino]methyl]-1-[2-(diethylamino)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 142694659

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-(diethylamino)ethylsulfanyl]-3-(2-oxo-2-thiophen-2-ylethyl)phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[4-[2-(diethylamino)ethylsulfanyl]-3-(2-oxo-2-thiophen-2-ylethyl)phenyl]-N-hydroxyprop-2-enamide (CID 58425805) is (E)-3-[4-[2-(diethylamino)ethylsulfanyl]-3-(2-oxo-2-thiophen-2-ylethyl)phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[2-(diethylamino)ethylsulfanyl]-3-(2-oxo-2-thiophen-2-ylethyl)phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[4-[2-(diethylamino)ethylsulfanyl]-3-(2-oxo-2-thiophen-2-ylethyl)phenyl]-N-hydroxyprop-2-enamide is CCN(CC)CCSc1ccc(/C=C/C(=O)NO)cc1CC(=O)c1cccs1.
What is the InChIKey of (E)-3-[4-[2-(diethylamino)ethylsulfanyl]-3-(2-oxo-2-thiophen-2-ylethyl)phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is GEXMNFVGFNTDAA-CSKARUKUSA-N. The full InChI is InChI=1S/C21H26N2O3S2/c1-3-23(4-2)11-13-28-19-9-7-16(8-10-21(25)22-26)14-17(19)15-18(24)20-6-5-12-27-20/h5-10,12,14,26H,3-4,11,13,15H2,1-2H3,(H,22,25)/b10-8+.
What are the key properties of (E)-3-[4-[2-(diethylamino)ethylsulfanyl]-3-(2-oxo-2-thiophen-2-ylethyl)phenyl]-N-hydroxyprop-2-enamide?
(E)-3-[4-[2-(diethylamino)ethylsulfanyl]-3-(2-oxo-2-thiophen-2-ylethyl)phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 418.58 g/mol, XLogP of 4.13, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-(diethylamino)ethylsulfanyl]-3-(2-oxo-2-thiophen-2-ylethyl)phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 58425805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).