(NE)-N-[(4-methoxy-3-methylsulfinyl-6-pyridin-2-yl-2-pyridinyl)methylidene]hydroxylamine

C13H13N3O3S — CID 135433651

IUPAC(NE)-N-[(4-methoxy-3-methylsulfinyl-6-pyridin-2-yl-2-pyridinyl)methylidene]hydroxylamine
SMILESCOc1cc(-c2ccccn2)nc(/C=N/O)c1S(C)=O
InChIInChI=1S/C13H13N3O3S/c1-19-12-7-10(9-5-3-4-6-14-9)16-11(8-15-17)13(12)20(2)18/h3-8,17H,1-2H3/b15-8+
InChIKeyPSADOHLLXYEDFL-OVCLIPMQSA-N
MW291.33 g/mol
LogP1.70
Rot. Bonds4

About (NE)-N-[(4-methoxy-3-methylsulfinyl-6-pyridin-2-yl-2-pyridinyl)methylidene]hydroxylamine

(NE)-N-[(4-methoxy-3-methylsulfinyl-6-pyridin-2-yl-2-pyridinyl)methylidene]hydroxylamine (PubChem CID 135433651) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is (NE)-N-[(4-methoxy-3-methylsulfinyl-6-pyridin-2-yl-2-pyridinyl)methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(4-methoxy-3-methylsulfinyl-6-pyridin-2-yl-2-pyridinyl)methylidene]hydroxylamine
PubChem CID135433651
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name(NE)-N-[(4-methoxy-3-methylsulfinyl-6-pyridin-2-yl-2-pyridinyl)methylidene]hydroxylamine
SMILESCOc1cc(-c2ccccn2)nc(/C=N/O)c1S(C)=O
InChIInChI=1S/C13H13N3O3S/c1-19-12-7-10(9-5-3-4-6-14-9)16-11(8-15-17)13(12)20(2)18/h3-8,17H,1-2H3/b15-8+
InChIKeyPSADOHLLXYEDFL-OVCLIPMQSA-N
XLogP1.70
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 (NE)-N-[(4-methoxy-3-methylsulfinyl-6-pyridin-2-yl-2-pyridinyl)methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(4-methoxy-3-methylsulfinyl-6-pyridin-2-yl-2-pyridinyl)methylidene]hydroxylamine (CID 135433651) is (NE)-N-[(4-methoxy-3-methylsulfinyl-6-pyridin-2-yl-2-pyridinyl)methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(4-methoxy-3-methylsulfinyl-6-pyridin-2-yl-2-pyridinyl)methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(4-methoxy-3-methylsulfinyl-6-pyridin-2-yl-2-pyridinyl)methylidene]hydroxylamine is COc1cc(-c2ccccn2)nc(/C=N/O)c1S(C)=O.
What is the InChIKey of (NE)-N-[(4-methoxy-3-methylsulfinyl-6-pyridin-2-yl-2-pyridinyl)methylidene]hydroxylamine?
The InChIKey is PSADOHLLXYEDFL-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-19-12-7-10(9-5-3-4-6-14-9)16-11(8-15-17)13(12)20(2)18/h3-8,17H,1-2H3/b15-8+.
What are the key properties of (NE)-N-[(4-methoxy-3-methylsulfinyl-6-pyridin-2-yl-2-pyridinyl)methylidene]hydroxylamine?
(NE)-N-[(4-methoxy-3-methylsulfinyl-6-pyridin-2-yl-2-pyridinyl)methylidene]hydroxylamine has a molecular weight of 291.33 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(4-methoxy-3-methylsulfinyl-6-pyridin-2-yl-2-pyridinyl)methylidene]hydroxylamine is sourced from PubChem (CID 135433651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).