4-(cyclopropylamino)oxy-5-(3,4-dimethylanilino)thiophen-3-one

C15H18N2O2S — CID 86576645

IUPAC4-(cyclopropylamino)oxy-5-(3,4-dimethylanilino)thiophen-3-one
SMILESCc1ccc(NC2=C(ONC3CC3)C(=O)CS2)cc1C
InChIInChI=1S/C15H18N2O2S/c1-9-3-4-12(7-10(9)2)16-15-14(13(18)8-20-15)19-17-11-5-6-11/h3-4,7,11,16-17H,5-6,8H2,1-2H3
InChIKeyUGOTWLJHBFXVOG-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.88
Rot. Bonds5

About 4-(cyclopropylamino)oxy-5-(3,4-dimethylanilino)thiophen-3-one

4-(cyclopropylamino)oxy-5-(3,4-dimethylanilino)thiophen-3-one (PubChem CID 86576645) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 4-(cyclopropylamino)oxy-5-(3,4-dimethylanilino)thiophen-3-one.

Molecular Properties

Compound Name4-(cyclopropylamino)oxy-5-(3,4-dimethylanilino)thiophen-3-one
PubChem CID86576645
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name4-(cyclopropylamino)oxy-5-(3,4-dimethylanilino)thiophen-3-one
SMILESCc1ccc(NC2=C(ONC3CC3)C(=O)CS2)cc1C
InChIInChI=1S/C15H18N2O2S/c1-9-3-4-12(7-10(9)2)16-15-14(13(18)8-20-15)19-17-11-5-6-11/h3-4,7,11,16-17H,5-6,8H2,1-2H3
InChIKeyUGOTWLJHBFXVOG-UHFFFAOYSA-N
XLogP2.88
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.88
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-(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-(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
4-[(Cyclopropylamino)oxymethyl]-5-(2-naphthylamino)thiophen-3-one
CID 86576685
4-[(Cyclopropylmethylamino)oxymethyl]-5-(2-naphthylamino)thiophen-3-one
CID 86576686
5-(2,3-dihydro-1H-inden-5-ylamino)-4-methylthiophen-3-one;molecular hydrogen
CID 145580534

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)oxy-5-(3,4-dimethylanilino)thiophen-3-one?
The IUPAC name of 4-(cyclopropylamino)oxy-5-(3,4-dimethylanilino)thiophen-3-one (CID 86576645) is 4-(cyclopropylamino)oxy-5-(3,4-dimethylanilino)thiophen-3-one.
What is the SMILES notation for 4-(cyclopropylamino)oxy-5-(3,4-dimethylanilino)thiophen-3-one?
The canonical SMILES for 4-(cyclopropylamino)oxy-5-(3,4-dimethylanilino)thiophen-3-one is Cc1ccc(NC2=C(ONC3CC3)C(=O)CS2)cc1C.
What is the InChIKey of 4-(cyclopropylamino)oxy-5-(3,4-dimethylanilino)thiophen-3-one?
The InChIKey is UGOTWLJHBFXVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-9-3-4-12(7-10(9)2)16-15-14(13(18)8-20-15)19-17-11-5-6-11/h3-4,7,11,16-17H,5-6,8H2,1-2H3.
What are the key properties of 4-(cyclopropylamino)oxy-5-(3,4-dimethylanilino)thiophen-3-one?
4-(cyclopropylamino)oxy-5-(3,4-dimethylanilino)thiophen-3-one has a molecular weight of 290.39 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylamino)oxy-5-(3,4-dimethylanilino)thiophen-3-one is sourced from PubChem (CID 86576645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).