[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate

C16H16N2O6S — CID 24686555

IUPAC[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
SMILESCC(OC(=O)CSc1ccc([N+](=O)[O-])cc1)C(=O)NCc1ccco1
InChIInChI=1S/C16H16N2O6S/c1-11(16(20)17-9-13-3-2-8-23-13)24-15(19)10-25-14-6-4-12(5-7-14)18(21)22/h2-8,11H,9-10H2,1H3,(H,17,20)
InChIKeyVLJVMVYVIJDSBT-UHFFFAOYSA-N
MW364.38 g/mol
LogP2.53
Rot. Bonds8

About [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate

[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate (PubChem CID 24686555) has the molecular formula C16H16N2O6S and a molecular weight of 364.38 g/mol. Its IUPAC name is [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
PubChem CID24686555
Molecular FormulaC16H16N2O6S
Molecular Weight364.38 g/mol
Exact Mass364.07
IUPAC Name[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
SMILESCC(OC(=O)CSc1ccc([N+](=O)[O-])cc1)C(=O)NCc1ccco1
InChIInChI=1S/C16H16N2O6S/c1-11(16(20)17-9-13-3-2-8-23-13)24-15(19)10-25-14-6-4-12(5-7-14)18(21)22/h2-8,11H,9-10H2,1H3,(H,17,20)
InChIKeyVLJVMVYVIJDSBT-UHFFFAOYSA-N
XLogP2.53
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 52.53
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

N-(furan-2-ylmethyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 42916165
[(2R)-1-anilino-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132141
propan-2-yl 2-(4-nitrophenyl)sulfanylacetate
CID 15013409
[1-(4-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)sulfanylacetate
CID 55321491
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
CID 7701909
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507677
N-(furan-2-ylmethyl)-2-(4-nitrophenyl)sulfanylbenzamide
CID 2231856
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 8709908
N-(furan-2-ylmethyl)-2-(2-nitrophenoxy)propanamide
CID 4943832
N-(furan-2-ylmethyl)-2-(4-propan-2-ylphenyl)sulfanylacetamide
CID 35062256
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 7429400
N-(furan-2-ylmethyl)-2-(4-nitropyrazol-1-yl)propanamide
CID 4918403

Frequently Asked Questions

What is the IUPAC name of [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate?
The IUPAC name of [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate (CID 24686555) is [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate?
The canonical SMILES for [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate is CC(OC(=O)CSc1ccc([N+](=O)[O-])cc1)C(=O)NCc1ccco1.
What is the InChIKey of [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate?
The InChIKey is VLJVMVYVIJDSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6S/c1-11(16(20)17-9-13-3-2-8-23-13)24-15(19)10-25-14-6-4-12(5-7-14)18(21)22/h2-8,11H,9-10H2,1H3,(H,17,20).
What are the key properties of [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate?
[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate has a molecular weight of 364.38 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 24686555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).