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

C18H20N2O2S — CID 86576648

IUPAC5-(naphthalen-2-ylamino)-4-(propylaminooxymethyl)thiophen-3-one
SMILESCCCNOCC1=C(Nc2ccc3ccccc3c2)SCC1=O
InChIInChI=1S/C18H20N2O2S/c1-2-9-19-22-11-16-17(21)12-23-18(16)20-15-8-7-13-5-3-4-6-14(13)10-15/h3-8,10,19-20H,2,9,11-12H2,1H3
InChIKeyKBPPWNAVDUBHAE-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.71
Rot. Bonds7

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

5-(naphthalen-2-ylamino)-4-(propylaminooxymethyl)thiophen-3-one (PubChem CID 86576648) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 5-(naphthalen-2-ylamino)-4-(propylaminooxymethyl)thiophen-3-one.

Molecular Properties

Compound Name5-(naphthalen-2-ylamino)-4-(propylaminooxymethyl)thiophen-3-one
PubChem CID86576648
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name5-(naphthalen-2-ylamino)-4-(propylaminooxymethyl)thiophen-3-one
SMILESCCCNOCC1=C(Nc2ccc3ccccc3c2)SCC1=O
InChIInChI=1S/C18H20N2O2S/c1-2-9-19-22-11-16-17(21)12-23-18(16)20-15-8-7-13-5-3-4-6-14(13)10-15/h3-8,10,19-20H,2,9,11-12H2,1H3
InChIKeyKBPPWNAVDUBHAE-UHFFFAOYSA-N
XLogP3.71
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.71
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
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 5-(naphthalen-2-ylamino)-4-(propylaminooxymethyl)thiophen-3-one?
The IUPAC name of 5-(naphthalen-2-ylamino)-4-(propylaminooxymethyl)thiophen-3-one (CID 86576648) is 5-(naphthalen-2-ylamino)-4-(propylaminooxymethyl)thiophen-3-one.
What is the SMILES notation for 5-(naphthalen-2-ylamino)-4-(propylaminooxymethyl)thiophen-3-one?
The canonical SMILES for 5-(naphthalen-2-ylamino)-4-(propylaminooxymethyl)thiophen-3-one is CCCNOCC1=C(Nc2ccc3ccccc3c2)SCC1=O.
What is the InChIKey of 5-(naphthalen-2-ylamino)-4-(propylaminooxymethyl)thiophen-3-one?
The InChIKey is KBPPWNAVDUBHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-2-9-19-22-11-16-17(21)12-23-18(16)20-15-8-7-13-5-3-4-6-14(13)10-15/h3-8,10,19-20H,2,9,11-12H2,1H3.
What are the key properties of 5-(naphthalen-2-ylamino)-4-(propylaminooxymethyl)thiophen-3-one?
5-(naphthalen-2-ylamino)-4-(propylaminooxymethyl)thiophen-3-one has a molecular weight of 328.44 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(naphthalen-2-ylamino)-4-(propylaminooxymethyl)thiophen-3-one is sourced from PubChem (CID 86576648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).