[2-(3-nitroanilino)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate

C24H24N2O6S — CID 4317210

IUPAC[2-(3-nitroanilino)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
SMILESO=C(COC(=O)c1oc2ccccc2c1CSC1CCCCC1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H24N2O6S/c27-22(25-16-7-6-8-17(13-16)26(29)30)14-31-24(28)23-20(15-33-18-9-2-1-3-10-18)19-11-4-5-12-21(19)32-23/h4-8,11-13,18H,1-3,9-10,14-15H2,(H,25,27)
InChIKeyWZWKVTGRFMZPSW-UHFFFAOYSA-N
MW468.53 g/mol
LogP5.70
Rot. Bonds8

About [2-(3-nitroanilino)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate

[2-(3-nitroanilino)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate (PubChem CID 4317210) has the molecular formula C24H24N2O6S and a molecular weight of 468.53 g/mol. Its IUPAC name is [2-(3-nitroanilino)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(3-nitroanilino)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
PubChem CID4317210
Molecular FormulaC24H24N2O6S
Molecular Weight468.53 g/mol
Exact Mass468.14
IUPAC Name[2-(3-nitroanilino)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
SMILESO=C(COC(=O)c1oc2ccccc2c1CSC1CCCCC1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H24N2O6S/c27-22(25-16-7-6-8-17(13-16)26(29)30)14-31-24(28)23-20(15-33-18-9-2-1-3-10-18)19-11-4-5-12-21(19)32-23/h4-8,11-13,18H,1-3,9-10,14-15H2,(H,25,27)
InChIKeyWZWKVTGRFMZPSW-UHFFFAOYSA-N
XLogP5.70
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.53
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 3639528
[2-(3,4-difluorophenyl)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 2479592
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 2483495
[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 8882741
3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
CID 2478636
[1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 42977927
2-cyclohexyl-N-(3-nitrophenyl)acetamide
CID 1121006
3-(methoxymethyl)-N-(3-nitrophenyl)-1-benzofuran-2-carboxamide
CID 9070735
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 42972260
3-(cyclohexylsulfanylmethyl)-N-(2-fluorophenyl)-1-benzofuran-2-carboxamide
CID 3962971
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 2661314
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 27027908

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate?
The IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate (CID 4317210) is [2-(3-nitroanilino)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-(3-nitroanilino)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-(3-nitroanilino)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate is O=C(COC(=O)c1oc2ccccc2c1CSC1CCCCC1)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(3-nitroanilino)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate?
The InChIKey is WZWKVTGRFMZPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O6S/c27-22(25-16-7-6-8-17(13-16)26(29)30)14-31-24(28)23-20(15-33-18-9-2-1-3-10-18)19-11-4-5-12-21(19)32-23/h4-8,11-13,18H,1-3,9-10,14-15H2,(H,25,27).
What are the key properties of [2-(3-nitroanilino)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate?
[2-(3-nitroanilino)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate has a molecular weight of 468.53 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitroanilino)-2-oxoethyl] 3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylate is sourced from PubChem (CID 4317210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).