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

C19H20N2O2S — CID 86576686

IUPAC4-[(cyclopropylmethylamino)oxymethyl]-5-(naphthalen-2-ylamino)thiophen-3-one
SMILESO=C1CSC(Nc2ccc3ccccc3c2)=C1CONCC1CC1
InChIInChI=1S/C19H20N2O2S/c22-18-12-24-19(17(18)11-23-20-10-13-5-6-13)21-16-8-7-14-3-1-2-4-15(14)9-16/h1-4,7-9,13,20-21H,5-6,10-12H2
InChIKeyZJOGYDKRMVOQNW-UHFFFAOYSA-N
MW340.45 g/mol
LogP3.71
Rot. Bonds7

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

4-[(cyclopropylmethylamino)oxymethyl]-5-(naphthalen-2-ylamino)thiophen-3-one (PubChem CID 86576686) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is 4-[(cyclopropylmethylamino)oxymethyl]-5-(naphthalen-2-ylamino)thiophen-3-one.

Molecular Properties

Compound Name4-[(cyclopropylmethylamino)oxymethyl]-5-(naphthalen-2-ylamino)thiophen-3-one
PubChem CID86576686
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Name4-[(cyclopropylmethylamino)oxymethyl]-5-(naphthalen-2-ylamino)thiophen-3-one
SMILESO=C1CSC(Nc2ccc3ccccc3c2)=C1CONCC1CC1
InChIInChI=1S/C19H20N2O2S/c22-18-12-24-19(17(18)11-23-20-10-13-5-6-13)21-16-8-7-14-3-1-2-4-15(14)9-16/h1-4,7-9,13,20-21H,5-6,10-12H2
InChIKeyZJOGYDKRMVOQNW-UHFFFAOYSA-N
XLogP3.71
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
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

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-[(Cyclopropylamino)oxymethyl]-5-(2-naphthylamino)thiophen-3-one
CID 86576685
Cyclopropylmethyl 2-(naphthalen-2-ylamino)-4-(oxomethylidene)thiophene-3-carboxylate
CID 176531552

Frequently Asked Questions

What is the IUPAC name of 4-[(cyclopropylmethylamino)oxymethyl]-5-(naphthalen-2-ylamino)thiophen-3-one?
The IUPAC name of 4-[(cyclopropylmethylamino)oxymethyl]-5-(naphthalen-2-ylamino)thiophen-3-one (CID 86576686) is 4-[(cyclopropylmethylamino)oxymethyl]-5-(naphthalen-2-ylamino)thiophen-3-one.
What is the SMILES notation for 4-[(cyclopropylmethylamino)oxymethyl]-5-(naphthalen-2-ylamino)thiophen-3-one?
The canonical SMILES for 4-[(cyclopropylmethylamino)oxymethyl]-5-(naphthalen-2-ylamino)thiophen-3-one is O=C1CSC(Nc2ccc3ccccc3c2)=C1CONCC1CC1.
What is the InChIKey of 4-[(cyclopropylmethylamino)oxymethyl]-5-(naphthalen-2-ylamino)thiophen-3-one?
The InChIKey is ZJOGYDKRMVOQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S/c22-18-12-24-19(17(18)11-23-20-10-13-5-6-13)21-16-8-7-14-3-1-2-4-15(14)9-16/h1-4,7-9,13,20-21H,5-6,10-12H2.
What are the key properties of 4-[(cyclopropylmethylamino)oxymethyl]-5-(naphthalen-2-ylamino)thiophen-3-one?
4-[(cyclopropylmethylamino)oxymethyl]-5-(naphthalen-2-ylamino)thiophen-3-one has a molecular weight of 340.45 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 4-[(cyclopropylmethylamino)oxymethyl]-5-(naphthalen-2-ylamino)thiophen-3-one is sourced from PubChem (CID 86576686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).