[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate

C12H9N3O7S — CID 2473636

IUPAC[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESNC(=O)c1ccsc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H9N3O7S/c13-10(17)6-3-4-23-11(6)14-8(16)5-21-12(18)7-1-2-9(22-7)15(19)20/h1-4H,5H2,(H2,13,17)(H,14,16)
InChIKeyMHGRGRWEYSCPAO-UHFFFAOYSA-N
MW339.29 g/mol
LogP1.14
Rot. Bonds6

About [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate

[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate (PubChem CID 2473636) has the molecular formula C12H9N3O7S and a molecular weight of 339.29 g/mol. Its IUPAC name is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
PubChem CID2473636
Molecular FormulaC12H9N3O7S
Molecular Weight339.29 g/mol
Exact Mass339.02
IUPAC Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESNC(=O)c1ccsc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H9N3O7S/c13-10(17)6-3-4-23-11(6)14-8(16)5-21-12(18)7-1-2-9(22-7)15(19)20/h1-4H,5H2,(H2,13,17)(H,14,16)
InChIKeyMHGRGRWEYSCPAO-UHFFFAOYSA-N
XLogP1.14
TPSA154.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.29
LogP ≤ 51.14
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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Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate (CID 2473636) is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate is NC(=O)c1ccsc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The InChIKey is MHGRGRWEYSCPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O7S/c13-10(17)6-3-4-23-11(6)14-8(16)5-21-12(18)7-1-2-9(22-7)15(19)20/h1-4H,5H2,(H2,13,17)(H,14,16).
What are the key properties of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate has a molecular weight of 339.29 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 2473636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).