2-(3-bromophenyl)-1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanamine

C16H16BrNO2S — CID 65017750

IUPAC2-(3-bromophenyl)-1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanamine
SMILESNC(Cc1cccc(Br)c1)C1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C16H16BrNO2S/c17-12-5-3-4-11(8-12)9-15(18)14-10-21(19,20)16-7-2-1-6-13(14)16/h1-8,14-15H,9-10,18H2
InChIKeyBGLJQJGFERVPHZ-UHFFFAOYSA-N
MW366.28 g/mol
LogP2.89
Rot. Bonds3

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

2-(3-bromophenyl)-1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanamine (PubChem CID 65017750) has the molecular formula C16H16BrNO2S and a molecular weight of 366.28 g/mol. Its IUPAC name is 2-(3-bromophenyl)-1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanamine.

Molecular Properties

Compound Name2-(3-bromophenyl)-1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanamine
PubChem CID65017750
Molecular FormulaC16H16BrNO2S
Molecular Weight366.28 g/mol
Exact Mass365.01
IUPAC Name2-(3-bromophenyl)-1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanamine
SMILESNC(Cc1cccc(Br)c1)C1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C16H16BrNO2S/c17-12-5-3-4-11(8-12)9-15(18)14-10-21(19,20)16-7-2-1-6-13(14)16/h1-8,14-15H,9-10,18H2
InChIKeyBGLJQJGFERVPHZ-UHFFFAOYSA-N
XLogP2.89
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.28
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanamine?
The IUPAC name of 2-(3-bromophenyl)-1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanamine (CID 65017750) is 2-(3-bromophenyl)-1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanamine.
What is the SMILES notation for 2-(3-bromophenyl)-1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanamine?
The canonical SMILES for 2-(3-bromophenyl)-1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanamine is NC(Cc1cccc(Br)c1)C1CS(=O)(=O)c2ccccc21.
What is the InChIKey of 2-(3-bromophenyl)-1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanamine?
The InChIKey is BGLJQJGFERVPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2S/c17-12-5-3-4-11(8-12)9-15(18)14-10-21(19,20)16-7-2-1-6-13(14)16/h1-8,14-15H,9-10,18H2.
What are the key properties of 2-(3-bromophenyl)-1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanamine?
2-(3-bromophenyl)-1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanamine has a molecular weight of 366.28 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-1-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)ethanamine is sourced from PubChem (CID 65017750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).