ethyl 2-[2-nitro-4-(oxolan-2-ylmethylcarbamoyl)phenyl]sulfanylacetate

C16H20N2O6S — CID 3442422

IUPACethyl 2-[2-nitro-4-(oxolan-2-ylmethylcarbamoyl)phenyl]sulfanylacetate
SMILESCCOC(=O)CSc1ccc(C(=O)NCC2CCCO2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H20N2O6S/c1-2-23-15(19)10-25-14-6-5-11(8-13(14)18(21)22)16(20)17-9-12-4-3-7-24-12/h5-6,8,12H,2-4,7,9-10H2,1H3,(H,17,20)
InChIKeyXQNGQQKOFMJYHQ-UHFFFAOYSA-N
MW368.41 g/mol
LogP2.16
Rot. Bonds8

About ethyl 2-[2-nitro-4-(oxolan-2-ylmethylcarbamoyl)phenyl]sulfanylacetate

ethyl 2-[2-nitro-4-(oxolan-2-ylmethylcarbamoyl)phenyl]sulfanylacetate (PubChem CID 3442422) has the molecular formula C16H20N2O6S and a molecular weight of 368.41 g/mol. Its IUPAC name is ethyl 2-[2-nitro-4-(oxolan-2-ylmethylcarbamoyl)phenyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-nitro-4-(oxolan-2-ylmethylcarbamoyl)phenyl]sulfanylacetate
PubChem CID3442422
Molecular FormulaC16H20N2O6S
Molecular Weight368.41 g/mol
Exact Mass368.10
IUPAC Nameethyl 2-[2-nitro-4-(oxolan-2-ylmethylcarbamoyl)phenyl]sulfanylacetate
SMILESCCOC(=O)CSc1ccc(C(=O)NCC2CCCO2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H20N2O6S/c1-2-23-15(19)10-25-14-6-5-11(8-13(14)18(21)22)16(20)17-9-12-4-3-7-24-12/h5-6,8,12H,2-4,7,9-10H2,1H3,(H,17,20)
InChIKeyXQNGQQKOFMJYHQ-UHFFFAOYSA-N
XLogP2.16
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.16
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

4-methylsulfanyl-3-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 17395490
ethyl 2-[4-(cycloheptylcarbamoyl)-2-nitrophenyl]sulfanylacetate
CID 4117621
3-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-phenylsulfanylbenzamide
CID 40623896
4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoate
CID 3490941
4-(cyclopropylamino)-3-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 7923143
ethyl 2-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-nitrophenyl]sulfanylacetate
CID 4077220
3-fluoro-4-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 55103551
3-nitro-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylbenzamide
CID 15995929
4-morpholin-4-yl-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7378817
ethyl 2-(4-benzoyl-2-nitrophenyl)sulfanylacetate
CID 26471864
N'-(3,5-dimethoxybenzoyl)-3-nitro-4-(oxolan-2-ylmethylsulfanyl)benzohydrazide
CID 46371179
N'-(3,5-dimethoxybenzoyl)-3-nitro-4-[[(2R)-oxolan-2-yl]methylsulfanyl]benzohydrazide
CID 92695061

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-nitro-4-(oxolan-2-ylmethylcarbamoyl)phenyl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-nitro-4-(oxolan-2-ylmethylcarbamoyl)phenyl]sulfanylacetate (CID 3442422) is ethyl 2-[2-nitro-4-(oxolan-2-ylmethylcarbamoyl)phenyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-nitro-4-(oxolan-2-ylmethylcarbamoyl)phenyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-nitro-4-(oxolan-2-ylmethylcarbamoyl)phenyl]sulfanylacetate is CCOC(=O)CSc1ccc(C(=O)NCC2CCCO2)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[2-nitro-4-(oxolan-2-ylmethylcarbamoyl)phenyl]sulfanylacetate?
The InChIKey is XQNGQQKOFMJYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O6S/c1-2-23-15(19)10-25-14-6-5-11(8-13(14)18(21)22)16(20)17-9-12-4-3-7-24-12/h5-6,8,12H,2-4,7,9-10H2,1H3,(H,17,20).
What are the key properties of ethyl 2-[2-nitro-4-(oxolan-2-ylmethylcarbamoyl)phenyl]sulfanylacetate?
ethyl 2-[2-nitro-4-(oxolan-2-ylmethylcarbamoyl)phenyl]sulfanylacetate has a molecular weight of 368.41 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-nitro-4-(oxolan-2-ylmethylcarbamoyl)phenyl]sulfanylacetate is sourced from PubChem (CID 3442422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).