methyl 3-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylpropanoate

C13H16N2O6S — CID 8785649

IUPACmethyl 3-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCOC(=O)CCSCC(=O)Nc1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O6S/c1-20-9-3-4-10(11(7-9)15(18)19)14-12(16)8-22-6-5-13(17)21-2/h3-4,7H,5-6,8H2,1-2H3,(H,14,16)
InChIKeyJKGAXMHSELXOAK-UHFFFAOYSA-N
MW328.35 g/mol
LogP1.84
Rot. Bonds8

About methyl 3-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylpropanoate

methyl 3-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylpropanoate (PubChem CID 8785649) has the molecular formula C13H16N2O6S and a molecular weight of 328.35 g/mol. Its IUPAC name is methyl 3-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylpropanoate
PubChem CID8785649
Molecular FormulaC13H16N2O6S
Molecular Weight328.35 g/mol
Exact Mass328.07
IUPAC Namemethyl 3-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCOC(=O)CCSCC(=O)Nc1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O6S/c1-20-9-3-4-10(11(7-9)15(18)19)14-12(16)8-22-6-5-13(17)21-2/h3-4,7H,5-6,8H2,1-2H3,(H,14,16)
InChIKeyJKGAXMHSELXOAK-UHFFFAOYSA-N
XLogP1.84
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]sulfanyl-N-(4-methoxy-2-nitrophenyl)propanamide
CID 5142693
2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylacetic acid
CID 115569447
2-(furan-2-ylmethylsulfanyl)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 112781003
N-(4-methoxy-2-nitrophenyl)-2-pyridin-4-ylsulfanylacetamide
CID 2837465
N-(4-methoxy-2-nitrophenyl)-3-phenylsulfanylpropanamide
CID 2975810
3-ethoxy-N-(4-methoxy-2-nitrophenyl)propanamide
CID 2975661
4-hydroxy-N-(4-methoxy-2-nitrophenyl)pentanamide
CID 79204847
N-(4-methoxy-2-nitrophenyl)-2-nitrosoacetamide
CID 90848222
N-(4-methoxy-2-nitrophenyl)-2-phenylacetamide
CID 3101369
3-(3,5-dimethylpyrazol-1-yl)-N-(4-methoxy-2-nitrophenyl)propanamide
CID 19553863
3-amino-N-(4-methoxy-2-nitrophenyl)butanamide
CID 60835998
2-(azocan-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 51170949

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylpropanoate (CID 8785649) is methyl 3-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylpropanoate is COC(=O)CCSCC(=O)Nc1ccc(OC)cc1[N+](=O)[O-].
What is the InChIKey of methyl 3-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylpropanoate?
The InChIKey is JKGAXMHSELXOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6S/c1-20-9-3-4-10(11(7-9)15(18)19)14-12(16)8-22-6-5-13(17)21-2/h3-4,7H,5-6,8H2,1-2H3,(H,14,16).
What are the key properties of methyl 3-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylpropanoate?
methyl 3-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylpropanoate has a molecular weight of 328.35 g/mol, XLogP of 1.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 8785649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).