4-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methoxyaniline

C16H16BrNOS — CID 82867450

IUPAC4-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methoxyaniline
SMILESCOc1cc(NCC2Cc3ccccc3S2)ccc1Br
InChIInChI=1S/C16H16BrNOS/c1-19-15-9-12(6-7-14(15)17)18-10-13-8-11-4-2-3-5-16(11)20-13/h2-7,9,13,18H,8,10H2,1H3
InChIKeyABMBIRFFYJVQAG-UHFFFAOYSA-N
MW350.28 g/mol
LogP4.59
Rot. Bonds4

About 4-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methoxyaniline

4-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methoxyaniline (PubChem CID 82867450) has the molecular formula C16H16BrNOS and a molecular weight of 350.28 g/mol. Its IUPAC name is 4-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methoxyaniline.

Molecular Properties

Compound Name4-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methoxyaniline
PubChem CID82867450
Molecular FormulaC16H16BrNOS
Molecular Weight350.28 g/mol
Exact Mass349.01
IUPAC Name4-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methoxyaniline
SMILESCOc1cc(NCC2Cc3ccccc3S2)ccc1Br
InChIInChI=1S/C16H16BrNOS/c1-19-15-9-12(6-7-14(15)17)18-10-13-8-11-4-2-3-5-16(11)20-13/h2-7,9,13,18H,8,10H2,1H3
InChIKeyABMBIRFFYJVQAG-UHFFFAOYSA-N
XLogP4.59
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methoxyaniline?
The IUPAC name of 4-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methoxyaniline (CID 82867450) is 4-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methoxyaniline.
What is the SMILES notation for 4-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methoxyaniline?
The canonical SMILES for 4-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methoxyaniline is COc1cc(NCC2Cc3ccccc3S2)ccc1Br.
What is the InChIKey of 4-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methoxyaniline?
The InChIKey is ABMBIRFFYJVQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNOS/c1-19-15-9-12(6-7-14(15)17)18-10-13-8-11-4-2-3-5-16(11)20-13/h2-7,9,13,18H,8,10H2,1H3.
What are the key properties of 4-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methoxyaniline?
4-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methoxyaniline has a molecular weight of 350.28 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methoxyaniline is sourced from PubChem (CID 82867450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).