5-(3,4-dimethylanilino)-4-(ethylaminooxy)thiophen-3-one

C14H18N2O2S — CID 86576607

IUPAC5-(3,4-dimethylanilino)-4-(ethylaminooxy)thiophen-3-one
SMILESCCNOC1=C(Nc2ccc(C)c(C)c2)SCC1=O
InChIInChI=1S/C14H18N2O2S/c1-4-15-18-13-12(17)8-19-14(13)16-11-6-5-9(2)10(3)7-11/h5-7,15-16H,4,8H2,1-3H3
InChIKeyQVOORPFQUQSLMT-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.74
Rot. Bonds5

About 5-(3,4-dimethylanilino)-4-(ethylaminooxy)thiophen-3-one

5-(3,4-dimethylanilino)-4-(ethylaminooxy)thiophen-3-one (PubChem CID 86576607) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 5-(3,4-dimethylanilino)-4-(ethylaminooxy)thiophen-3-one.

Molecular Properties

Compound Name5-(3,4-dimethylanilino)-4-(ethylaminooxy)thiophen-3-one
PubChem CID86576607
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name5-(3,4-dimethylanilino)-4-(ethylaminooxy)thiophen-3-one
SMILESCCNOC1=C(Nc2ccc(C)c(C)c2)SCC1=O
InChIInChI=1S/C14H18N2O2S/c1-4-15-18-13-12(17)8-19-14(13)16-11-6-5-9(2)10(3)7-11/h5-7,15-16H,4,8H2,1-3H3
InChIKeyQVOORPFQUQSLMT-UHFFFAOYSA-N
XLogP2.74
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(3,4-Dimethylanilino)thiophen-3-one
CID 72711038
4-Aminooxy-5-(3,4-dimethylanilino)thiophen-3-one
CID 86576606
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-(Butylaminooxymethyl)-5-(2-naphthylamino)thiophen-3-one
CID 86576649
5-(2,3-dihydro-1H-inden-5-ylamino)-4-methylthiophen-3-one
CID 145580531
5-(2,3-dihydro-1H-inden-5-ylamino)-4-methylthiophen-3-one;molecular hydrogen
CID 145580534
2-(3,4-Dimethylanilino)-4-(oxomethylidene)thiophene-3-carboxamide
CID 176531107

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylanilino)-4-(ethylaminooxy)thiophen-3-one?
The IUPAC name of 5-(3,4-dimethylanilino)-4-(ethylaminooxy)thiophen-3-one (CID 86576607) is 5-(3,4-dimethylanilino)-4-(ethylaminooxy)thiophen-3-one.
What is the SMILES notation for 5-(3,4-dimethylanilino)-4-(ethylaminooxy)thiophen-3-one?
The canonical SMILES for 5-(3,4-dimethylanilino)-4-(ethylaminooxy)thiophen-3-one is CCNOC1=C(Nc2ccc(C)c(C)c2)SCC1=O.
What is the InChIKey of 5-(3,4-dimethylanilino)-4-(ethylaminooxy)thiophen-3-one?
The InChIKey is QVOORPFQUQSLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-4-15-18-13-12(17)8-19-14(13)16-11-6-5-9(2)10(3)7-11/h5-7,15-16H,4,8H2,1-3H3.
What are the key properties of 5-(3,4-dimethylanilino)-4-(ethylaminooxy)thiophen-3-one?
5-(3,4-dimethylanilino)-4-(ethylaminooxy)thiophen-3-one has a molecular weight of 278.38 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylanilino)-4-(ethylaminooxy)thiophen-3-one is sourced from PubChem (CID 86576607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).