4-(butylaminooxymethyl)-5-(naphthalen-2-ylamino)thiophen-3-one

C19H22N2O2S — CID 86576649

IUPAC4-(butylaminooxymethyl)-5-(naphthalen-2-ylamino)thiophen-3-one
SMILESCCCCNOCC1=C(Nc2ccc3ccccc3c2)SCC1=O
InChIInChI=1S/C19H22N2O2S/c1-2-3-10-20-23-12-17-18(22)13-24-19(17)21-16-9-8-14-6-4-5-7-15(14)11-16/h4-9,11,20-21H,2-3,10,12-13H2,1H3
InChIKeyLWELIENMEZEPCB-UHFFFAOYSA-N
MW342.46 g/mol
LogP4.10
Rot. Bonds8

About 4-(butylaminooxymethyl)-5-(naphthalen-2-ylamino)thiophen-3-one

4-(butylaminooxymethyl)-5-(naphthalen-2-ylamino)thiophen-3-one (PubChem CID 86576649) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is 4-(butylaminooxymethyl)-5-(naphthalen-2-ylamino)thiophen-3-one.

Molecular Properties

Compound Name4-(butylaminooxymethyl)-5-(naphthalen-2-ylamino)thiophen-3-one
PubChem CID86576649
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Name4-(butylaminooxymethyl)-5-(naphthalen-2-ylamino)thiophen-3-one
SMILESCCCCNOCC1=C(Nc2ccc3ccccc3c2)SCC1=O
InChIInChI=1S/C19H22N2O2S/c1-2-3-10-20-23-12-17-18(22)13-24-19(17)21-16-9-8-14-6-4-5-7-15(14)11-16/h4-9,11,20-21H,2-3,10,12-13H2,1H3
InChIKeyLWELIENMEZEPCB-UHFFFAOYSA-N
XLogP4.10
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(3,4-Dimethylanilino)-4-(ethylaminooxy)thiophen-3-one
CID 86576607
5-(3,4-Dimethylanilino)-4-(propylaminooxy)thiophen-3-one
CID 86576608
4-(Butylaminooxy)-5-(3,4-dimethylanilino)thiophen-3-one
CID 86576609
4-(Cyclopropylamino)oxy-5-(3,4-dimethylanilino)thiophen-3-one
CID 86576645
4-(Cyclopropylmethylamino)oxy-5-(3,4-dimethylanilino)thiophen-3-one
CID 86576646
4-(Ethylaminooxymethyl)-5-(2-naphthylamino)thiophen-3-one
CID 86576647
5-(2-Naphthylamino)-4-(propylaminooxymethyl)thiophen-3-one
CID 86576648
4-[(Cyclopropylamino)oxymethyl]-5-(2-naphthylamino)thiophen-3-one
CID 86576685
4-[(Cyclopropylmethylamino)oxymethyl]-5-(2-naphthylamino)thiophen-3-one
CID 86576686
2-[2-(Naphthalen-2-ylamino)-4-oxothiophen-3-yl]acetamide
CID 174719025
Ethyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate
CID 176531104
2-(Naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxamide
CID 176531548

Frequently Asked Questions

What is the IUPAC name of 4-(butylaminooxymethyl)-5-(naphthalen-2-ylamino)thiophen-3-one?
The IUPAC name of 4-(butylaminooxymethyl)-5-(naphthalen-2-ylamino)thiophen-3-one (CID 86576649) is 4-(butylaminooxymethyl)-5-(naphthalen-2-ylamino)thiophen-3-one.
What is the SMILES notation for 4-(butylaminooxymethyl)-5-(naphthalen-2-ylamino)thiophen-3-one?
The canonical SMILES for 4-(butylaminooxymethyl)-5-(naphthalen-2-ylamino)thiophen-3-one is CCCCNOCC1=C(Nc2ccc3ccccc3c2)SCC1=O.
What is the InChIKey of 4-(butylaminooxymethyl)-5-(naphthalen-2-ylamino)thiophen-3-one?
The InChIKey is LWELIENMEZEPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-2-3-10-20-23-12-17-18(22)13-24-19(17)21-16-9-8-14-6-4-5-7-15(14)11-16/h4-9,11,20-21H,2-3,10,12-13H2,1H3.
What are the key properties of 4-(butylaminooxymethyl)-5-(naphthalen-2-ylamino)thiophen-3-one?
4-(butylaminooxymethyl)-5-(naphthalen-2-ylamino)thiophen-3-one has a molecular weight of 342.46 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylaminooxymethyl)-5-(naphthalen-2-ylamino)thiophen-3-one is sourced from PubChem (CID 86576649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).