(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]prop-2-enamide

C23H27N3O7S — CID 55430181

IUPAC(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]prop-2-enamide
SMILESCCOc1cc2c(cc1/C=C/C(=O)NCCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])OC(C)C2
InChIInChI=1S/C23H27N3O7S/c1-4-32-21-13-17-11-15(2)33-22(17)12-16(21)5-8-23(27)25-10-9-24-19-7-6-18(34(3,30)31)14-20(19)26(28)29/h5-8,12-15,24H,4,9-11H2,1-3H3,(H,25,27)/b8-5+
InChIKeyOHXHSCWQGGNTTG-VMPITWQZSA-N
MW489.55 g/mol
LogP2.96
Rot. Bonds10

About (E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]prop-2-enamide

(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]prop-2-enamide (PubChem CID 55430181) has the molecular formula C23H27N3O7S and a molecular weight of 489.55 g/mol. Its IUPAC name is (E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]prop-2-enamide
PubChem CID55430181
Molecular FormulaC23H27N3O7S
Molecular Weight489.55 g/mol
Exact Mass489.16
IUPAC Name(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]prop-2-enamide
SMILESCCOc1cc2c(cc1/C=C/C(=O)NCCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])OC(C)C2
InChIInChI=1S/C23H27N3O7S/c1-4-32-21-13-17-11-15(2)33-22(17)12-16(21)5-8-23(27)25-10-9-24-19-7-6-18(34(3,30)31)14-20(19)26(28)29/h5-8,12-15,24H,4,9-11H2,1-3H3,(H,25,27)/b8-5+
InChIKeyOHXHSCWQGGNTTG-VMPITWQZSA-N
XLogP2.96
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-ethylprop-2-enamide
CID 75266200
(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(3-nitrophenyl)prop-2-enamide
CID 9410925
(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(3-nitrophenyl)prop-2-en-1-one
CID 7946613
(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(4-methyl-3-sulfamoylphenyl)prop-2-enamide
CID 9141248
(E)-3-(2,3-dichlorophenyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]prop-2-enamide
CID 27336365
(E)-N-(2-bromophenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 42999789
(E)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 43000049
(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1-(6-methylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one
CID 55872656
(E)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 55340934
(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]prop-2-enamide
CID 55395246
(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]prop-2-enamide
CID 26977476
N-[2-(dimethylamino)-2-phenylethyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 76858989

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]prop-2-enamide (CID 55430181) is (E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]prop-2-enamide is CCOc1cc2c(cc1/C=C/C(=O)NCCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])OC(C)C2.
What is the InChIKey of (E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]prop-2-enamide?
The InChIKey is OHXHSCWQGGNTTG-VMPITWQZSA-N. The full InChI is InChI=1S/C23H27N3O7S/c1-4-32-21-13-17-11-15(2)33-22(17)12-16(21)5-8-23(27)25-10-9-24-19-7-6-18(34(3,30)31)14-20(19)26(28)29/h5-8,12-15,24H,4,9-11H2,1-3H3,(H,25,27)/b8-5+.
What are the key properties of (E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]prop-2-enamide?
(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]prop-2-enamide has a molecular weight of 489.55 g/mol, XLogP of 2.96, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]prop-2-enamide is sourced from PubChem (CID 55430181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).