ethyl 2-[(2-nitro-1-benzothiophen-3-yl)amino]-2-oxoacetate

C12H10N2O5S — CID 14868511

IUPACethyl 2-[(2-nitro-1-benzothiophen-3-yl)amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1c([N+](=O)[O-])sc2ccccc12
InChIInChI=1S/C12H10N2O5S/c1-2-19-12(16)10(15)13-9-7-5-3-4-6-8(7)20-11(9)14(17)18/h3-6H,2H2,1H3,(H,13,15)
InChIKeySBYZNGIQPGPTSR-UHFFFAOYSA-N
MW294.29 g/mol
LogP2.31
Rot. Bonds3

About ethyl 2-[(2-nitro-1-benzothiophen-3-yl)amino]-2-oxoacetate

ethyl 2-[(2-nitro-1-benzothiophen-3-yl)amino]-2-oxoacetate (PubChem CID 14868511) has the molecular formula C12H10N2O5S and a molecular weight of 294.29 g/mol. Its IUPAC name is ethyl 2-[(2-nitro-1-benzothiophen-3-yl)amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(2-nitro-1-benzothiophen-3-yl)amino]-2-oxoacetate
PubChem CID14868511
Molecular FormulaC12H10N2O5S
Molecular Weight294.29 g/mol
Exact Mass294.03
IUPAC Nameethyl 2-[(2-nitro-1-benzothiophen-3-yl)amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1c([N+](=O)[O-])sc2ccccc12
InChIInChI=1S/C12H10N2O5S/c1-2-19-12(16)10(15)13-9-7-5-3-4-6-8(7)20-11(9)14(17)18/h3-6H,2H2,1H3,(H,13,15)
InChIKeySBYZNGIQPGPTSR-UHFFFAOYSA-N
XLogP2.31
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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 ethyl 2-[(2-nitro-1-benzothiophen-3-yl)amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[(2-nitro-1-benzothiophen-3-yl)amino]-2-oxoacetate (CID 14868511) is ethyl 2-[(2-nitro-1-benzothiophen-3-yl)amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(2-nitro-1-benzothiophen-3-yl)amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(2-nitro-1-benzothiophen-3-yl)amino]-2-oxoacetate is CCOC(=O)C(=O)Nc1c([N+](=O)[O-])sc2ccccc12.
What is the InChIKey of ethyl 2-[(2-nitro-1-benzothiophen-3-yl)amino]-2-oxoacetate?
The InChIKey is SBYZNGIQPGPTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O5S/c1-2-19-12(16)10(15)13-9-7-5-3-4-6-8(7)20-11(9)14(17)18/h3-6H,2H2,1H3,(H,13,15).
What are the key properties of ethyl 2-[(2-nitro-1-benzothiophen-3-yl)amino]-2-oxoacetate?
ethyl 2-[(2-nitro-1-benzothiophen-3-yl)amino]-2-oxoacetate has a molecular weight of 294.29 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-nitro-1-benzothiophen-3-yl)amino]-2-oxoacetate is sourced from PubChem (CID 14868511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).