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

C17H18N2O2S — CID 86576647

IUPAC4-(ethylaminooxymethyl)-5-(naphthalen-2-ylamino)thiophen-3-one
SMILESCCNOCC1=C(Nc2ccc3ccccc3c2)SCC1=O
InChIInChI=1S/C17H18N2O2S/c1-2-18-21-10-15-16(20)11-22-17(15)19-14-8-7-12-5-3-4-6-13(12)9-14/h3-9,18-19H,2,10-11H2,1H3
InChIKeyGTADZMWTSCXBTP-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.32
Rot. Bonds6

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

4-(ethylaminooxymethyl)-5-(naphthalen-2-ylamino)thiophen-3-one (PubChem CID 86576647) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 4-(ethylaminooxymethyl)-5-(naphthalen-2-ylamino)thiophen-3-one.

Molecular Properties

Compound Name4-(ethylaminooxymethyl)-5-(naphthalen-2-ylamino)thiophen-3-one
PubChem CID86576647
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name4-(ethylaminooxymethyl)-5-(naphthalen-2-ylamino)thiophen-3-one
SMILESCCNOCC1=C(Nc2ccc3ccccc3c2)SCC1=O
InChIInChI=1S/C17H18N2O2S/c1-2-18-21-10-15-16(20)11-22-17(15)19-14-8-7-12-5-3-4-6-13(12)9-14/h3-9,18-19H,2,10-11H2,1H3
InChIKeyGTADZMWTSCXBTP-UHFFFAOYSA-N
XLogP3.32
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.32
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'}

Analyze 4-(ethylaminooxymethyl)-5-(naphthalen-2-ylamino)thiophen-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
5-(2-Naphthylamino)-4-(propylaminooxymethyl)thiophen-3-one
CID 86576648
4-(Butylaminooxymethyl)-5-(2-naphthylamino)thiophen-3-one
CID 86576649
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-(ethylaminooxymethyl)-5-(naphthalen-2-ylamino)thiophen-3-one?
The IUPAC name of 4-(ethylaminooxymethyl)-5-(naphthalen-2-ylamino)thiophen-3-one (CID 86576647) is 4-(ethylaminooxymethyl)-5-(naphthalen-2-ylamino)thiophen-3-one.
What is the SMILES notation for 4-(ethylaminooxymethyl)-5-(naphthalen-2-ylamino)thiophen-3-one?
The canonical SMILES for 4-(ethylaminooxymethyl)-5-(naphthalen-2-ylamino)thiophen-3-one is CCNOCC1=C(Nc2ccc3ccccc3c2)SCC1=O.
What is the InChIKey of 4-(ethylaminooxymethyl)-5-(naphthalen-2-ylamino)thiophen-3-one?
The InChIKey is GTADZMWTSCXBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-2-18-21-10-15-16(20)11-22-17(15)19-14-8-7-12-5-3-4-6-13(12)9-14/h3-9,18-19H,2,10-11H2,1H3.
What are the key properties of 4-(ethylaminooxymethyl)-5-(naphthalen-2-ylamino)thiophen-3-one?
4-(ethylaminooxymethyl)-5-(naphthalen-2-ylamino)thiophen-3-one has a molecular weight of 314.41 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylaminooxymethyl)-5-(naphthalen-2-ylamino)thiophen-3-one is sourced from PubChem (CID 86576647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).