2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-phenylethanamine

C16H17NO2S — CID 65430575

IUPAC2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-phenylethanamine
SMILESNCC(c1ccccc1)C1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C16H17NO2S/c17-10-14(12-6-2-1-3-7-12)15-11-20(18,19)16-9-5-4-8-13(15)16/h1-9,14-15H,10-11,17H2
InChIKeyZQTQIVMLSQLIBY-UHFFFAOYSA-N
MW287.38 g/mol
LogP2.30
Rot. Bonds3

About 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-phenylethanamine

2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-phenylethanamine (PubChem CID 65430575) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-phenylethanamine.

Molecular Properties

Compound Name2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-phenylethanamine
PubChem CID65430575
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-phenylethanamine
SMILESNCC(c1ccccc1)C1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C16H17NO2S/c17-10-14(12-6-2-1-3-7-12)15-11-20(18,19)16-9-5-4-8-13(15)16/h1-9,14-15H,10-11,17H2
InChIKeyZQTQIVMLSQLIBY-UHFFFAOYSA-N
XLogP2.30
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-phenylethanamine?
The IUPAC name of 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-phenylethanamine (CID 65430575) is 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-phenylethanamine.
What is the SMILES notation for 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-phenylethanamine?
The canonical SMILES for 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-phenylethanamine is NCC(c1ccccc1)C1CS(=O)(=O)c2ccccc21.
What is the InChIKey of 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-phenylethanamine?
The InChIKey is ZQTQIVMLSQLIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c17-10-14(12-6-2-1-3-7-12)15-11-20(18,19)16-9-5-4-8-13(15)16/h1-9,14-15H,10-11,17H2.
What are the key properties of 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-phenylethanamine?
2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-phenylethanamine has a molecular weight of 287.38 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-2-phenylethanamine is sourced from PubChem (CID 65430575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).