(4S)-4-(1-benzofuran-7-yloxy)-N-methyl-4-thiophen-2-ylbutan-1-amine

C17H19NO2S — CID 166711998

IUPAC(4S)-4-(1-benzofuran-7-yloxy)-N-methyl-4-thiophen-2-ylbutan-1-amine
SMILESCNCCC[C@H](Oc1cccc2ccoc12)c1cccs1
InChIInChI=1S/C17H19NO2S/c1-18-10-3-7-14(16-8-4-12-21-16)20-15-6-2-5-13-9-11-19-17(13)15/h2,4-6,8-9,11-12,14,18H,3,7,10H2,1H3/t14-/m0/s1
InChIKeyUTWFIDDXOBGXNR-AWEZNQCLSA-N
MW301.41 g/mol
LogP4.61
Rot. Bonds7

About (4S)-4-(1-benzofuran-7-yloxy)-N-methyl-4-thiophen-2-ylbutan-1-amine

(4S)-4-(1-benzofuran-7-yloxy)-N-methyl-4-thiophen-2-ylbutan-1-amine (PubChem CID 166711998) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is (4S)-4-(1-benzofuran-7-yloxy)-N-methyl-4-thiophen-2-ylbutan-1-amine.

Molecular Properties

Compound Name(4S)-4-(1-benzofuran-7-yloxy)-N-methyl-4-thiophen-2-ylbutan-1-amine
PubChem CID166711998
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name(4S)-4-(1-benzofuran-7-yloxy)-N-methyl-4-thiophen-2-ylbutan-1-amine
SMILESCNCCC[C@H](Oc1cccc2ccoc12)c1cccs1
InChIInChI=1S/C17H19NO2S/c1-18-10-3-7-14(16-8-4-12-21-16)20-15-6-2-5-13-9-11-19-17(13)15/h2,4-6,8-9,11-12,14,18H,3,7,10H2,1H3/t14-/m0/s1
InChIKeyUTWFIDDXOBGXNR-AWEZNQCLSA-N
XLogP4.61
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(1-benzofuran-7-yloxy)-N-methyl-4-thiophen-2-ylbutan-1-amine?
The IUPAC name of (4S)-4-(1-benzofuran-7-yloxy)-N-methyl-4-thiophen-2-ylbutan-1-amine (CID 166711998) is (4S)-4-(1-benzofuran-7-yloxy)-N-methyl-4-thiophen-2-ylbutan-1-amine.
What is the SMILES notation for (4S)-4-(1-benzofuran-7-yloxy)-N-methyl-4-thiophen-2-ylbutan-1-amine?
The canonical SMILES for (4S)-4-(1-benzofuran-7-yloxy)-N-methyl-4-thiophen-2-ylbutan-1-amine is CNCCC[C@H](Oc1cccc2ccoc12)c1cccs1.
What is the InChIKey of (4S)-4-(1-benzofuran-7-yloxy)-N-methyl-4-thiophen-2-ylbutan-1-amine?
The InChIKey is UTWFIDDXOBGXNR-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-18-10-3-7-14(16-8-4-12-21-16)20-15-6-2-5-13-9-11-19-17(13)15/h2,4-6,8-9,11-12,14,18H,3,7,10H2,1H3/t14-/m0/s1.
What are the key properties of (4S)-4-(1-benzofuran-7-yloxy)-N-methyl-4-thiophen-2-ylbutan-1-amine?
(4S)-4-(1-benzofuran-7-yloxy)-N-methyl-4-thiophen-2-ylbutan-1-amine has a molecular weight of 301.41 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(1-benzofuran-7-yloxy)-N-methyl-4-thiophen-2-ylbutan-1-amine is sourced from PubChem (CID 166711998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).