ethyl 2-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-nitrophenyl]sulfanylacetate

C19H24N2O5S — CID 4077220

IUPACethyl 2-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-nitrophenyl]sulfanylacetate
SMILESCCOC(=O)CSc1ccc(C(=O)NCCC2=CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H24N2O5S/c1-2-26-18(22)13-27-17-9-8-15(12-16(17)21(24)25)19(23)20-11-10-14-6-4-3-5-7-14/h6,8-9,12H,2-5,7,10-11,13H2,1H3,(H,20,23)
InChIKeyCJIZFOXHFOKQPC-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.87
Rot. Bonds9

About ethyl 2-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-nitrophenyl]sulfanylacetate

ethyl 2-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-nitrophenyl]sulfanylacetate (PubChem CID 4077220) has the molecular formula C19H24N2O5S and a molecular weight of 392.48 g/mol. Its IUPAC name is ethyl 2-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-nitrophenyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-nitrophenyl]sulfanylacetate
PubChem CID4077220
Molecular FormulaC19H24N2O5S
Molecular Weight392.48 g/mol
Exact Mass392.14
IUPAC Nameethyl 2-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-nitrophenyl]sulfanylacetate
SMILESCCOC(=O)CSc1ccc(C(=O)NCCC2=CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H24N2O5S/c1-2-26-18(22)13-27-17-9-8-15(12-16(17)21(24)25)19(23)20-11-10-14-6-4-3-5-7-14/h6,8-9,12H,2-5,7,10-11,13H2,1H3,(H,20,23)
InChIKeyCJIZFOXHFOKQPC-UHFFFAOYSA-N
XLogP3.87
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

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CID 17385459
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ethyl 2-[2-nitro-4-(oxolan-2-ylmethylcarbamoyl)phenyl]sulfanylacetate
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N-[2-(cyclohexen-1-yl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24981900
ethyl 2-(4-benzoyl-2-nitrophenyl)sulfanylacetate
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ethyl 2-[7-[2-(cyclohexen-1-yl)ethylcarbamoyl]-4-oxo-3-pentylquinazolin-2-yl]sulfanylacetate
CID 5322471
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7650631
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7379085
N-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]-4-nitrobenzamide
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ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 2916371
N-(2-aminoethyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
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4-carbamothioyl-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 47213059

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-nitrophenyl]sulfanylacetate?
The IUPAC name of ethyl 2-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-nitrophenyl]sulfanylacetate (CID 4077220) is ethyl 2-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-nitrophenyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-nitrophenyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-nitrophenyl]sulfanylacetate is CCOC(=O)CSc1ccc(C(=O)NCCC2=CCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-nitrophenyl]sulfanylacetate?
The InChIKey is CJIZFOXHFOKQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5S/c1-2-26-18(22)13-27-17-9-8-15(12-16(17)21(24)25)19(23)20-11-10-14-6-4-3-5-7-14/h6,8-9,12H,2-5,7,10-11,13H2,1H3,(H,20,23).
What are the key properties of ethyl 2-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-nitrophenyl]sulfanylacetate?
ethyl 2-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-nitrophenyl]sulfanylacetate has a molecular weight of 392.48 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-nitrophenyl]sulfanylacetate is sourced from PubChem (CID 4077220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).