1-ethyl-4-hydroxy-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-2-oxoquinoline-3-carboxamide

C17H14N4O5S — CID 54688249

IUPAC1-ethyl-4-hydroxy-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-2-oxoquinoline-3-carboxamide
SMILESCCn1c(=O)c(C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)c(O)c2ccccc21
InChIInChI=1S/C17H14N4O5S/c1-2-20-12-6-4-3-5-11(12)15(22)14(17(20)24)16(23)19-18-9-10-7-8-13(27-10)21(25)26/h3-9,22H,2H2,1H3,(H,19,23)/b18-9+
InChIKeyKQWAFEZOLLZZLH-GIJQJNRQSA-N
MW386.39 g/mol
LogP2.46
Rot. Bonds5

About 1-ethyl-4-hydroxy-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-2-oxoquinoline-3-carboxamide

1-ethyl-4-hydroxy-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-2-oxoquinoline-3-carboxamide (PubChem CID 54688249) has the molecular formula C17H14N4O5S and a molecular weight of 386.39 g/mol. Its IUPAC name is 1-ethyl-4-hydroxy-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-2-oxoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-ethyl-4-hydroxy-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-2-oxoquinoline-3-carboxamide
PubChem CID54688249
Molecular FormulaC17H14N4O5S
Molecular Weight386.39 g/mol
Exact Mass386.07
IUPAC Name1-ethyl-4-hydroxy-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-2-oxoquinoline-3-carboxamide
SMILESCCn1c(=O)c(C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)c(O)c2ccccc21
InChIInChI=1S/C17H14N4O5S/c1-2-20-12-6-4-3-5-11(12)15(22)14(17(20)24)16(23)19-18-9-10-7-8-13(27-10)21(25)26/h3-9,22H,2H2,1H3,(H,19,23)/b18-9+
InChIKeyKQWAFEZOLLZZLH-GIJQJNRQSA-N
XLogP2.46
TPSA126.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-1-methyl-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-2-oxoquinoline-3-carboxamide
CID 54724584
4-hydroxy-1-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-2-oxoquinoline-3-carboxamide
CID 54688248
1-ethyl-4-hydroxy-N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxoquinoline-3-carboxamide
CID 162673526
4-hydroxy-2-oxo-1-propyl-N-[(Z)-pyridin-2-ylmethylideneamino]quinoline-3-carboxamide
CID 98171553
4-hydroxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 789061
4-hydroxy-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 5406594
2-bromo-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 6013567
N-[(Z)-(4-fluorophenyl)methylideneamino]-4-hydroxy-2-oxo-1-pentylquinoline-3-carboxamide
CID 54697988
4-hydroxy-1-methyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]-2-oxoquinoline-3-carboxamide
CID 54688251
4-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 5393549
N-[(Z)-(2-fluorophenyl)methylideneamino]-1-heptyl-4-hydroxy-2-oxoquinoline-3-carboxamide
CID 98126432
N-[(3-fluorophenyl)methylideneamino]-4-hydroxy-2-oxo-1-propylquinoline-3-carboxamide
CID 54681792

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-hydroxy-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-2-oxoquinoline-3-carboxamide?
The IUPAC name of 1-ethyl-4-hydroxy-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-2-oxoquinoline-3-carboxamide (CID 54688249) is 1-ethyl-4-hydroxy-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-2-oxoquinoline-3-carboxamide.
What is the SMILES notation for 1-ethyl-4-hydroxy-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-2-oxoquinoline-3-carboxamide?
The canonical SMILES for 1-ethyl-4-hydroxy-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-2-oxoquinoline-3-carboxamide is CCn1c(=O)c(C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)c(O)c2ccccc21.
What is the InChIKey of 1-ethyl-4-hydroxy-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-2-oxoquinoline-3-carboxamide?
The InChIKey is KQWAFEZOLLZZLH-GIJQJNRQSA-N. The full InChI is InChI=1S/C17H14N4O5S/c1-2-20-12-6-4-3-5-11(12)15(22)14(17(20)24)16(23)19-18-9-10-7-8-13(27-10)21(25)26/h3-9,22H,2H2,1H3,(H,19,23)/b18-9+.
What are the key properties of 1-ethyl-4-hydroxy-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-2-oxoquinoline-3-carboxamide?
1-ethyl-4-hydroxy-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-2-oxoquinoline-3-carboxamide has a molecular weight of 386.39 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-hydroxy-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-2-oxoquinoline-3-carboxamide is sourced from PubChem (CID 54688249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).