[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate

C16H16N2O6S — CID 7678728

IUPAC[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
SMILESCSc1ccc(C(=O)OCC(=O)N(C)Cc2ccco2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O6S/c1-17(9-12-4-3-7-23-12)15(19)10-24-16(20)11-5-6-14(25-2)13(8-11)18(21)22/h3-8H,9-10H2,1-2H3
InChIKeyZUHULMLQMQWZQM-UHFFFAOYSA-N
MW364.38 g/mol
LogP2.73
Rot. Bonds7

About [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate

[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate (PubChem CID 7678728) has the molecular formula C16H16N2O6S and a molecular weight of 364.38 g/mol. Its IUPAC name is [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
PubChem CID7678728
Molecular FormulaC16H16N2O6S
Molecular Weight364.38 g/mol
Exact Mass364.07
IUPAC Name[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
SMILESCSc1ccc(C(=O)OCC(=O)N(C)Cc2ccco2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O6S/c1-17(9-12-4-3-7-23-12)15(19)10-24-16(20)11-5-6-14(25-2)13(8-11)18(21)22/h3-8H,9-10H2,1-2H3
InChIKeyZUHULMLQMQWZQM-UHFFFAOYSA-N
XLogP2.73
TPSA102.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 52.73
H-Bond Donors ≤ 50
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-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 7583235
[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 9459149
N-(furan-2-ylmethyl)-N-methyl-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 112761073
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 30563009
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7654989
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678216
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3-[(4-fluorophenyl)methoxy]benzoate
CID 30992535
[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 8566993
ethyl 4-[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethoxy]benzoate
CID 78765345
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678176
[2-(2,4-dimethylphenyl)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7361825
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678184

Frequently Asked Questions

What is the IUPAC name of [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate?
The IUPAC name of [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate (CID 7678728) is [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate.
What is the SMILES notation for [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate?
The canonical SMILES for [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate is CSc1ccc(C(=O)OCC(=O)N(C)Cc2ccco2)cc1[N+](=O)[O-].
What is the InChIKey of [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate?
The InChIKey is ZUHULMLQMQWZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6S/c1-17(9-12-4-3-7-23-12)15(19)10-24-16(20)11-5-6-14(25-2)13(8-11)18(21)22/h3-8H,9-10H2,1-2H3.
What are the key properties of [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate?
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate has a molecular weight of 364.38 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate is sourced from PubChem (CID 7678728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).