4-[(cyclopropylamino)oxymethyl]-5-(naphthalen-2-ylamino)thiophen-3-one

C18H18N2O2S — CID 86576685

IUPAC4-[(cyclopropylamino)oxymethyl]-5-(naphthalen-2-ylamino)thiophen-3-one
SMILESO=C1CSC(Nc2ccc3ccccc3c2)=C1CONC1CC1
InChIInChI=1S/C18H18N2O2S/c21-17-11-23-18(16(17)10-22-20-14-7-8-14)19-15-6-5-12-3-1-2-4-13(12)9-15/h1-6,9,14,19-20H,7-8,10-11H2
InChIKeyOCZIWMWLORUBKV-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.46
Rot. Bonds6

About 4-[(cyclopropylamino)oxymethyl]-5-(naphthalen-2-ylamino)thiophen-3-one

4-[(cyclopropylamino)oxymethyl]-5-(naphthalen-2-ylamino)thiophen-3-one (PubChem CID 86576685) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 4-[(cyclopropylamino)oxymethyl]-5-(naphthalen-2-ylamino)thiophen-3-one.

Molecular Properties

Compound Name4-[(cyclopropylamino)oxymethyl]-5-(naphthalen-2-ylamino)thiophen-3-one
PubChem CID86576685
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name4-[(cyclopropylamino)oxymethyl]-5-(naphthalen-2-ylamino)thiophen-3-one
SMILESO=C1CSC(Nc2ccc3ccccc3c2)=C1CONC1CC1
InChIInChI=1S/C18H18N2O2S/c21-17-11-23-18(16(17)10-22-20-14-7-8-14)19-15-6-5-12-3-1-2-4-13(12)9-15/h1-6,9,14,19-20H,7-8,10-11H2
InChIKeyOCZIWMWLORUBKV-UHFFFAOYSA-N
XLogP3.46
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.46
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

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
4-[(Cyclopropylmethylamino)oxymethyl]-5-(2-naphthylamino)thiophen-3-one
CID 86576686

Frequently Asked Questions

What is the IUPAC name of 4-[(cyclopropylamino)oxymethyl]-5-(naphthalen-2-ylamino)thiophen-3-one?
The IUPAC name of 4-[(cyclopropylamino)oxymethyl]-5-(naphthalen-2-ylamino)thiophen-3-one (CID 86576685) is 4-[(cyclopropylamino)oxymethyl]-5-(naphthalen-2-ylamino)thiophen-3-one.
What is the SMILES notation for 4-[(cyclopropylamino)oxymethyl]-5-(naphthalen-2-ylamino)thiophen-3-one?
The canonical SMILES for 4-[(cyclopropylamino)oxymethyl]-5-(naphthalen-2-ylamino)thiophen-3-one is O=C1CSC(Nc2ccc3ccccc3c2)=C1CONC1CC1.
What is the InChIKey of 4-[(cyclopropylamino)oxymethyl]-5-(naphthalen-2-ylamino)thiophen-3-one?
The InChIKey is OCZIWMWLORUBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c21-17-11-23-18(16(17)10-22-20-14-7-8-14)19-15-6-5-12-3-1-2-4-13(12)9-15/h1-6,9,14,19-20H,7-8,10-11H2.
What are the key properties of 4-[(cyclopropylamino)oxymethyl]-5-(naphthalen-2-ylamino)thiophen-3-one?
4-[(cyclopropylamino)oxymethyl]-5-(naphthalen-2-ylamino)thiophen-3-one has a molecular weight of 326.42 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(cyclopropylamino)oxymethyl]-5-(naphthalen-2-ylamino)thiophen-3-one is sourced from PubChem (CID 86576685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).