2-[(4-methoxyphenoxy)methyl]-1-benzothiophen-7-amine

C16H15NO2S — CID 117183296

IUPAC2-[(4-methoxyphenoxy)methyl]-1-benzothiophen-7-amine
SMILESCOc1ccc(OCc2cc3cccc(N)c3s2)cc1
InChIInChI=1S/C16H15NO2S/c1-18-12-5-7-13(8-6-12)19-10-14-9-11-3-2-4-15(17)16(11)20-14/h2-9H,10,17H2,1H3
InChIKeyRGUGZTNADVQFGU-UHFFFAOYSA-N
MW285.37 g/mol
LogP4.07
Rot. Bonds4

About 2-[(4-methoxyphenoxy)methyl]-1-benzothiophen-7-amine

2-[(4-methoxyphenoxy)methyl]-1-benzothiophen-7-amine (PubChem CID 117183296) has the molecular formula C16H15NO2S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-[(4-methoxyphenoxy)methyl]-1-benzothiophen-7-amine.

Molecular Properties

Compound Name2-[(4-methoxyphenoxy)methyl]-1-benzothiophen-7-amine
PubChem CID117183296
Molecular FormulaC16H15NO2S
Molecular Weight285.37 g/mol
Exact Mass285.08
IUPAC Name2-[(4-methoxyphenoxy)methyl]-1-benzothiophen-7-amine
SMILESCOc1ccc(OCc2cc3cccc(N)c3s2)cc1
InChIInChI=1S/C16H15NO2S/c1-18-12-5-7-13(8-6-12)19-10-14-9-11-3-2-4-15(17)16(11)20-14/h2-9H,10,17H2,1H3
InChIKeyRGUGZTNADVQFGU-UHFFFAOYSA-N
XLogP4.07
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenoxy)methyl]-1-benzothiophen-7-amine?
The IUPAC name of 2-[(4-methoxyphenoxy)methyl]-1-benzothiophen-7-amine (CID 117183296) is 2-[(4-methoxyphenoxy)methyl]-1-benzothiophen-7-amine.
What is the SMILES notation for 2-[(4-methoxyphenoxy)methyl]-1-benzothiophen-7-amine?
The canonical SMILES for 2-[(4-methoxyphenoxy)methyl]-1-benzothiophen-7-amine is COc1ccc(OCc2cc3cccc(N)c3s2)cc1.
What is the InChIKey of 2-[(4-methoxyphenoxy)methyl]-1-benzothiophen-7-amine?
The InChIKey is RGUGZTNADVQFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S/c1-18-12-5-7-13(8-6-12)19-10-14-9-11-3-2-4-15(17)16(11)20-14/h2-9H,10,17H2,1H3.
What are the key properties of 2-[(4-methoxyphenoxy)methyl]-1-benzothiophen-7-amine?
2-[(4-methoxyphenoxy)methyl]-1-benzothiophen-7-amine has a molecular weight of 285.37 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenoxy)methyl]-1-benzothiophen-7-amine is sourced from PubChem (CID 117183296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).