1-ethyl-7-nitro-4-oxo-N-(2-sulfanylethyl)cinnoline-3-carboxamide

C13H14N4O4S — CID 20505035

IUPAC1-ethyl-7-nitro-4-oxo-N-(2-sulfanylethyl)cinnoline-3-carboxamide
SMILESCCn1nc(C(=O)NCCS)c(=O)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C13H14N4O4S/c1-2-16-10-7-8(17(20)21)3-4-9(10)12(18)11(15-16)13(19)14-5-6-22/h3-4,7,22H,2,5-6H2,1H3,(H,14,19)
InChIKeyLUBIVIICAQXZBV-UHFFFAOYSA-N
MW322.35 g/mol
LogP0.98
Rot. Bonds5

About 1-ethyl-7-nitro-4-oxo-N-(2-sulfanylethyl)cinnoline-3-carboxamide

1-ethyl-7-nitro-4-oxo-N-(2-sulfanylethyl)cinnoline-3-carboxamide (PubChem CID 20505035) has the molecular formula C13H14N4O4S and a molecular weight of 322.35 g/mol. Its IUPAC name is 1-ethyl-7-nitro-4-oxo-N-(2-sulfanylethyl)cinnoline-3-carboxamide.

Molecular Properties

Compound Name1-ethyl-7-nitro-4-oxo-N-(2-sulfanylethyl)cinnoline-3-carboxamide
PubChem CID20505035
Molecular FormulaC13H14N4O4S
Molecular Weight322.35 g/mol
Exact Mass322.07
IUPAC Name1-ethyl-7-nitro-4-oxo-N-(2-sulfanylethyl)cinnoline-3-carboxamide
SMILESCCn1nc(C(=O)NCCS)c(=O)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C13H14N4O4S/c1-2-16-10-7-8(17(20)21)3-4-9(10)12(18)11(15-16)13(19)14-5-6-22/h3-4,7,22H,2,5-6H2,1H3,(H,14,19)
InChIKeyLUBIVIICAQXZBV-UHFFFAOYSA-N
XLogP0.98
TPSA107.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 50.98
H-Bond Donors ≤ 52
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-7-nitro-4-oxo-N-(2-sulfanylethyl)cinnoline-3-carboxamide?
The IUPAC name of 1-ethyl-7-nitro-4-oxo-N-(2-sulfanylethyl)cinnoline-3-carboxamide (CID 20505035) is 1-ethyl-7-nitro-4-oxo-N-(2-sulfanylethyl)cinnoline-3-carboxamide.
What is the SMILES notation for 1-ethyl-7-nitro-4-oxo-N-(2-sulfanylethyl)cinnoline-3-carboxamide?
The canonical SMILES for 1-ethyl-7-nitro-4-oxo-N-(2-sulfanylethyl)cinnoline-3-carboxamide is CCn1nc(C(=O)NCCS)c(=O)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 1-ethyl-7-nitro-4-oxo-N-(2-sulfanylethyl)cinnoline-3-carboxamide?
The InChIKey is LUBIVIICAQXZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4S/c1-2-16-10-7-8(17(20)21)3-4-9(10)12(18)11(15-16)13(19)14-5-6-22/h3-4,7,22H,2,5-6H2,1H3,(H,14,19).
What are the key properties of 1-ethyl-7-nitro-4-oxo-N-(2-sulfanylethyl)cinnoline-3-carboxamide?
1-ethyl-7-nitro-4-oxo-N-(2-sulfanylethyl)cinnoline-3-carboxamide has a molecular weight of 322.35 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-7-nitro-4-oxo-N-(2-sulfanylethyl)cinnoline-3-carboxamide is sourced from PubChem (CID 20505035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).