(E)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide

C16H16N2O4S — CID 2261361

IUPAC(E)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCSCc1ccco1
InChIInChI=1S/C16H16N2O4S/c19-16(17-9-11-23-12-15-2-1-10-22-15)8-5-13-3-6-14(7-4-13)18(20)21/h1-8,10H,9,11-12H2,(H,17,19)/b8-5+
InChIKeySSORQKUCURETKU-VMPITWQZSA-N
MW332.38 g/mol
LogP3.25
Rot. Bonds8

About (E)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide

(E)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 2261361) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is (E)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID2261361
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name(E)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCSCc1ccco1
InChIInChI=1S/C16H16N2O4S/c19-16(17-9-11-23-12-15-2-1-10-22-15)8-5-13-3-6-14(7-4-13)18(20)21/h1-8,10H,9,11-12H2,(H,17,19)/b8-5+
InChIKeySSORQKUCURETKU-VMPITWQZSA-N
XLogP3.25
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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

(E)-N-[3-(furan-2-yl)propyl]-3-(4-nitrophenyl)prop-2-enamide
CID 53278703
3-(4-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 2873741
(E)-3-(4-nitrophenyl)-N-propylprop-2-enamide
CID 6259038
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-phenylsulfanylprop-2-enamide
CID 3803224
(E)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 6297086
(E)-N-(2-cyclopentylsulfanylethyl)-3-(4-nitrophenyl)prop-2-enamide
CID 94101564
N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2837045
2-methyl-N-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]ethyl]propanamide
CID 32969553
(E)-N-hex-5-ynyl-3-(4-nitrophenyl)prop-2-enamide
CID 103758070
(E)-N-(3-aminobutyl)-3-(4-nitrophenyl)prop-2-enamide
CID 55168553
N-[3-(dimethylamino)propyl]-3-(4-nitrophenyl)prop-2-enamide
CID 2873871
N-(2,3-dihydroxypropyl)-3-(4-nitrophenyl)prop-2-enamide
CID 77114099

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide (CID 2261361) is (E)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCSCc1ccco1.
What is the InChIKey of (E)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is SSORQKUCURETKU-VMPITWQZSA-N. The full InChI is InChI=1S/C16H16N2O4S/c19-16(17-9-11-23-12-15-2-1-10-22-15)8-5-13-3-6-14(7-4-13)18(20)21/h1-8,10H,9,11-12H2,(H,17,19)/b8-5+.
What are the key properties of (E)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 332.38 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 2261361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).