[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate

C16H15N3O7S — CID 27004830

IUPAC[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)OCC(=O)NC(=O)NCc2ccco2)c1
InChIInChI=1S/C16H15N3O7S/c1-27-11-4-5-13(19(23)24)12(7-11)15(21)26-9-14(20)18-16(22)17-8-10-3-2-6-25-10/h2-7H,8-9H2,1H3,(H2,17,18,20,22)
InChIKeyXFLCILIGCVJMTF-UHFFFAOYSA-N
MW393.38 g/mol
LogP2.09
Rot. Bonds7

About [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate

[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate (PubChem CID 27004830) has the molecular formula C16H15N3O7S and a molecular weight of 393.38 g/mol. Its IUPAC name is [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate
PubChem CID27004830
Molecular FormulaC16H15N3O7S
Molecular Weight393.38 g/mol
Exact Mass393.06
IUPAC Name[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate
SMILESCSc1ccc([N+](=O)[O-])c(C(=O)OCC(=O)NC(=O)NCc2ccco2)c1
InChIInChI=1S/C16H15N3O7S/c1-27-11-4-5-13(19(23)24)12(7-11)15(21)26-9-14(20)18-16(22)17-8-10-3-2-6-25-10/h2-7H,8-9H2,1H3,(H2,17,18,20,22)
InChIKeyXFLCILIGCVJMTF-UHFFFAOYSA-N
XLogP2.09
TPSA140.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(butylcarbamoylamino)-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate
CID 27005286
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate
CID 27005231
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 7832941
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2554865
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 8837445
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] furan-2-carboxylate
CID 2631632
4-O-[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 9116888
methyl 5-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-2-nitrobenzoate
CID 36585024
[2-(2-benzoylanilino)-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate
CID 27004602
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 4-tert-butylbenzoate
CID 2631789
methyl 2-[(5-methylsulfanyl-2-nitrobenzoyl)oxymethyl]furan-3-carboxylate
CID 31584988
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2488908

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate?
The IUPAC name of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate (CID 27004830) is [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate.
What is the SMILES notation for [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate?
The canonical SMILES for [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate is CSc1ccc([N+](=O)[O-])c(C(=O)OCC(=O)NC(=O)NCc2ccco2)c1.
What is the InChIKey of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate?
The InChIKey is XFLCILIGCVJMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O7S/c1-27-11-4-5-13(19(23)24)12(7-11)15(21)26-9-14(20)18-16(22)17-8-10-3-2-6-25-10/h2-7H,8-9H2,1H3,(H2,17,18,20,22).
What are the key properties of [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate?
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate has a molecular weight of 393.38 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate is sourced from PubChem (CID 27004830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).