4-nitro-1,1-dioxo-N-(4-phenylphenyl)-2,5-dihydrothiophen-3-amine

C16H14N2O4S — CID 794679

IUPAC4-nitro-1,1-dioxo-N-(4-phenylphenyl)-2,5-dihydrothiophen-3-amine
SMILESO=[N+]([O-])C1=C(Nc2ccc(-c3ccccc3)cc2)CS(=O)(=O)C1
InChIInChI=1S/C16H14N2O4S/c19-18(20)16-11-23(21,22)10-15(16)17-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,17H,10-11H2
InChIKeyLNNGHBQXOPMEMS-UHFFFAOYSA-N
MW330.37 g/mol
LogP2.68
Rot. Bonds4

About 4-nitro-1,1-dioxo-N-(4-phenylphenyl)-2,5-dihydrothiophen-3-amine

4-nitro-1,1-dioxo-N-(4-phenylphenyl)-2,5-dihydrothiophen-3-amine (PubChem CID 794679) has the molecular formula C16H14N2O4S and a molecular weight of 330.37 g/mol. Its IUPAC name is 4-nitro-1,1-dioxo-N-(4-phenylphenyl)-2,5-dihydrothiophen-3-amine.

Molecular Properties

Compound Name4-nitro-1,1-dioxo-N-(4-phenylphenyl)-2,5-dihydrothiophen-3-amine
PubChem CID794679
Molecular FormulaC16H14N2O4S
Molecular Weight330.37 g/mol
Exact Mass330.07
IUPAC Name4-nitro-1,1-dioxo-N-(4-phenylphenyl)-2,5-dihydrothiophen-3-amine
SMILESO=[N+]([O-])C1=C(Nc2ccc(-c3ccccc3)cc2)CS(=O)(=O)C1
InChIInChI=1S/C16H14N2O4S/c19-18(20)16-11-23(21,22)10-15(16)17-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,17H,10-11H2
InChIKeyLNNGHBQXOPMEMS-UHFFFAOYSA-N
XLogP2.68
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-nitro-1,1-dioxo-N-(4-phenylphenyl)-2,5-dihydrothiophen-3-amine?
The IUPAC name of 4-nitro-1,1-dioxo-N-(4-phenylphenyl)-2,5-dihydrothiophen-3-amine (CID 794679) is 4-nitro-1,1-dioxo-N-(4-phenylphenyl)-2,5-dihydrothiophen-3-amine.
What is the SMILES notation for 4-nitro-1,1-dioxo-N-(4-phenylphenyl)-2,5-dihydrothiophen-3-amine?
The canonical SMILES for 4-nitro-1,1-dioxo-N-(4-phenylphenyl)-2,5-dihydrothiophen-3-amine is O=[N+]([O-])C1=C(Nc2ccc(-c3ccccc3)cc2)CS(=O)(=O)C1.
What is the InChIKey of 4-nitro-1,1-dioxo-N-(4-phenylphenyl)-2,5-dihydrothiophen-3-amine?
The InChIKey is LNNGHBQXOPMEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S/c19-18(20)16-11-23(21,22)10-15(16)17-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,17H,10-11H2.
What are the key properties of 4-nitro-1,1-dioxo-N-(4-phenylphenyl)-2,5-dihydrothiophen-3-amine?
4-nitro-1,1-dioxo-N-(4-phenylphenyl)-2,5-dihydrothiophen-3-amine has a molecular weight of 330.37 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1,1-dioxo-N-(4-phenylphenyl)-2,5-dihydrothiophen-3-amine is sourced from PubChem (CID 794679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).