[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate

C15H14N2O6S — CID 7132239

IUPAC[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESO=C(COC(=O)CSc1ccc([N+](=O)[O-])cc1)NCc1ccco1
InChIInChI=1S/C15H14N2O6S/c18-14(16-8-12-2-1-7-22-12)9-23-15(19)10-24-13-5-3-11(4-6-13)17(20)21/h1-7H,8-10H2,(H,16,18)
InChIKeySNOBYYPKMVMRFW-UHFFFAOYSA-N
MW350.35 g/mol
LogP2.14
Rot. Bonds8

About [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate

[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate (PubChem CID 7132239) has the molecular formula C15H14N2O6S and a molecular weight of 350.35 g/mol. Its IUPAC name is [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
PubChem CID7132239
Molecular FormulaC15H14N2O6S
Molecular Weight350.35 g/mol
Exact Mass350.06
IUPAC Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESO=C(COC(=O)CSc1ccc([N+](=O)[O-])cc1)NCc1ccco1
InChIInChI=1S/C15H14N2O6S/c18-14(16-8-12-2-1-7-22-12)9-23-15(19)10-24-13-5-3-11(4-6-13)17(20)21/h1-7H,8-10H2,(H,16,18)
InChIKeySNOBYYPKMVMRFW-UHFFFAOYSA-N
XLogP2.14
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 52.14
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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Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate (CID 7132239) is [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The canonical SMILES for [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate is O=C(COC(=O)CSc1ccc([N+](=O)[O-])cc1)NCc1ccco1.
What is the InChIKey of [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The InChIKey is SNOBYYPKMVMRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O6S/c18-14(16-8-12-2-1-7-22-12)9-23-15(19)10-24-13-5-3-11(4-6-13)17(20)21/h1-7H,8-10H2,(H,16,18).
What are the key properties of [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
[2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate has a molecular weight of 350.35 g/mol, XLogP of 2.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylamino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 7132239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).