[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate

C19H20N2O6S — CID 8578826

IUPAC[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESCOc1ccccc1CCNC(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H20N2O6S/c1-26-17-5-3-2-4-14(17)10-11-20-18(22)12-27-19(23)13-28-16-8-6-15(7-9-16)21(24)25/h2-9H,10-13H2,1H3,(H,20,22)
InChIKeySEEHXOUKDZGQBB-UHFFFAOYSA-N
MW404.44 g/mol
LogP2.60
Rot. Bonds10

About [2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate

[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate (PubChem CID 8578826) has the molecular formula C19H20N2O6S and a molecular weight of 404.44 g/mol. Its IUPAC name is [2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
PubChem CID8578826
Molecular FormulaC19H20N2O6S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC Name[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESCOc1ccccc1CCNC(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H20N2O6S/c1-26-17-5-3-2-4-14(17)10-11-20-18(22)12-27-19(23)13-28-16-8-6-15(7-9-16)21(24)25/h2-9H,10-13H2,1H3,(H,20,22)
InChIKeySEEHXOUKDZGQBB-UHFFFAOYSA-N
XLogP2.60
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 52.60
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-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 8578837
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 8578822
[2-(2-methoxyphenyl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132048
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 8944590
N-[2-(2-methoxyphenyl)ethyl]-2-phenylsulfanylacetamide
CID 26777809
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992392
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 8524359
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132237
[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 9290989
[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8645933
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132025
N-[2-(2-methoxyphenyl)ethyl]-2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
CID 18562234

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The IUPAC name of [2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate (CID 8578826) is [2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The canonical SMILES for [2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate is COc1ccccc1CCNC(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The InChIKey is SEEHXOUKDZGQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6S/c1-26-17-5-3-2-4-14(17)10-11-20-18(22)12-27-19(23)13-28-16-8-6-15(7-9-16)21(24)25/h2-9H,10-13H2,1H3,(H,20,22).
What are the key properties of [2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate has a molecular weight of 404.44 g/mol, XLogP of 2.60, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 8578826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).