(E)-N-(2,3-dihydro-1-benzofuran-3-yl)-3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enamide

C21H16N2O4S — CID 75364555

IUPAC(E)-N-(2,3-dihydro-1-benzofuran-3-yl)-3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])s1)NC1COc2ccccc21
InChIInChI=1S/C21H16N2O4S/c24-21(22-17-13-27-19-8-4-2-5-15(17)19)12-10-14-9-11-20(28-14)16-6-1-3-7-18(16)23(25)26/h1-12,17H,13H2,(H,22,24)/b12-10+
InChIKeyTZDZZQDCZRTJSV-ZRDIBKRKSA-N
MW392.44 g/mol
LogP4.59
Rot. Bonds5

About (E)-N-(2,3-dihydro-1-benzofuran-3-yl)-3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enamide

(E)-N-(2,3-dihydro-1-benzofuran-3-yl)-3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enamide (PubChem CID 75364555) has the molecular formula C21H16N2O4S and a molecular weight of 392.44 g/mol. Its IUPAC name is (E)-N-(2,3-dihydro-1-benzofuran-3-yl)-3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2,3-dihydro-1-benzofuran-3-yl)-3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enamide
PubChem CID75364555
Molecular FormulaC21H16N2O4S
Molecular Weight392.44 g/mol
Exact Mass392.08
IUPAC Name(E)-N-(2,3-dihydro-1-benzofuran-3-yl)-3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])s1)NC1COc2ccccc21
InChIInChI=1S/C21H16N2O4S/c24-21(22-17-13-27-19-8-4-2-5-15(17)19)12-10-14-9-11-20(28-14)16-6-1-3-7-18(16)23(25)26/h1-12,17H,13H2,(H,22,24)/b12-10+
InChIKeyTZDZZQDCZRTJSV-ZRDIBKRKSA-N
XLogP4.59
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 54.59
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

N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(3-nitrophenoxy)acetamide
CID 8587119
N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(3-nitrophenoxy)acetamide
CID 8587130
N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(3-methyl-4-nitrophenoxy)acetamide
CID 8648103
N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(3-methyl-4-nitrophenoxy)acetamide
CID 8648105
N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-nitrophenoxy)acetamide
CID 9012123
N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-nitrophenoxy)acetamide
CID 9012126
N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(2-nitrophenoxy)acetamide
CID 9013492
N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(2-nitrophenoxy)acetamide
CID 9013495
(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(4-nitro-2-thiophen-2-ylphenoxy)propanamide
CID 9476188
(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(4-nitro-2-thiophen-2-ylphenoxy)propanamide
CID 9476191
(2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-(4-nitro-2-thiophen-2-ylphenoxy)propanamide
CID 9476193
(2S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(4-nitro-2-thiophen-2-ylphenoxy)propanamide
CID 9476196

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2,3-dihydro-1-benzofuran-3-yl)-3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-(2,3-dihydro-1-benzofuran-3-yl)-3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enamide (CID 75364555) is (E)-N-(2,3-dihydro-1-benzofuran-3-yl)-3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2,3-dihydro-1-benzofuran-3-yl)-3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(2,3-dihydro-1-benzofuran-3-yl)-3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enamide is O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])s1)NC1COc2ccccc21.
What is the InChIKey of (E)-N-(2,3-dihydro-1-benzofuran-3-yl)-3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enamide?
The InChIKey is TZDZZQDCZRTJSV-ZRDIBKRKSA-N. The full InChI is InChI=1S/C21H16N2O4S/c24-21(22-17-13-27-19-8-4-2-5-15(17)19)12-10-14-9-11-20(28-14)16-6-1-3-7-18(16)23(25)26/h1-12,17H,13H2,(H,22,24)/b12-10+.
What are the key properties of (E)-N-(2,3-dihydro-1-benzofuran-3-yl)-3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enamide?
(E)-N-(2,3-dihydro-1-benzofuran-3-yl)-3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enamide has a molecular weight of 392.44 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2,3-dihydro-1-benzofuran-3-yl)-3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enamide is sourced from PubChem (CID 75364555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).