(E)-N-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-(4-nitrophenyl)prop-2-enamide

C19H23N3O3S — CID 60567757

IUPAC(E)-N-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCCN(CC)C(CNC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)c1ccsc1
InChIInChI=1S/C19H23N3O3S/c1-3-21(4-2)18(16-11-12-26-14-16)13-20-19(23)10-7-15-5-8-17(9-6-15)22(24)25/h5-12,14,18H,3-4,13H2,1-2H3,(H,20,23)/b10-7+
InChIKeyBNVXGRKSDRFTRT-JXMROGBWSA-N
MW373.48 g/mol
LogP3.87
Rot. Bonds9

About (E)-N-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-(4-nitrophenyl)prop-2-enamide

(E)-N-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 60567757) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is (E)-N-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID60567757
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name(E)-N-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCCN(CC)C(CNC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)c1ccsc1
InChIInChI=1S/C19H23N3O3S/c1-3-21(4-2)18(16-11-12-26-14-16)13-20-19(23)10-7-15-5-8-17(9-6-15)22(24)25/h5-12,14,18H,3-4,13H2,1-2H3,(H,20,23)/b10-7+
InChIKeyBNVXGRKSDRFTRT-JXMROGBWSA-N
XLogP3.87
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-hydroxy-3-thiophen-3-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide
CID 121132134
1-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-(2-fluoro-5-nitrophenyl)urea
CID 47050503
N-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide
CID 71867266
N-[(2R)-2-(diethylamino)-2-thiophen-3-ylethyl]-2-methyl-5-nitropyridine-3-carboxamide
CID 51941884
(E)-3-(4-nitrophenyl)-N-propylprop-2-enamide
CID 6259038
N-(2,3-dihydroxypropyl)-3-(4-nitrophenyl)prop-2-enamide
CID 77114099
(Z)-N-[(2S)-2-(diethylamino)-2-thiophen-3-ylethyl]-3-(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide
CID 97433371
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-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 122264693
N-[(2S)-2-(diethylamino)-2-thiophen-3-ylethyl]-3,3,3-trifluoropropanamide
CID 94119134
N-[3-(dimethylamino)propyl]-3-(4-nitrophenyl)prop-2-enamide
CID 2873871

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-(4-nitrophenyl)prop-2-enamide (CID 60567757) is (E)-N-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-(4-nitrophenyl)prop-2-enamide is CCN(CC)C(CNC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)c1ccsc1.
What is the InChIKey of (E)-N-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is BNVXGRKSDRFTRT-JXMROGBWSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-3-21(4-2)18(16-11-12-26-14-16)13-20-19(23)10-7-15-5-8-17(9-6-15)22(24)25/h5-12,14,18H,3-4,13H2,1-2H3,(H,20,23)/b10-7+.
What are the key properties of (E)-N-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 373.48 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(diethylamino)-2-thiophen-3-ylethyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 60567757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).