2-bromo-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-methoxyaniline

C16H16BrNOS — CID 79221632

IUPAC2-bromo-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-methoxyaniline
SMILESCOc1ccc(Br)c(NCC2CSc3ccccc32)c1
InChIInChI=1S/C16H16BrNOS/c1-19-12-6-7-14(17)15(8-12)18-9-11-10-20-16-5-3-2-4-13(11)16/h2-8,11,18H,9-10H2,1H3
InChIKeySCVXQHPOMGJCID-UHFFFAOYSA-N
MW350.28 g/mol
LogP4.76
Rot. Bonds4

About 2-bromo-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-methoxyaniline

2-bromo-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-methoxyaniline (PubChem CID 79221632) has the molecular formula C16H16BrNOS and a molecular weight of 350.28 g/mol. Its IUPAC name is 2-bromo-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-methoxyaniline.

Molecular Properties

Compound Name2-bromo-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-methoxyaniline
PubChem CID79221632
Molecular FormulaC16H16BrNOS
Molecular Weight350.28 g/mol
Exact Mass349.01
IUPAC Name2-bromo-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-methoxyaniline
SMILESCOc1ccc(Br)c(NCC2CSc3ccccc32)c1
InChIInChI=1S/C16H16BrNOS/c1-19-12-6-7-14(17)15(8-12)18-9-11-10-20-16-5-3-2-4-13(11)16/h2-8,11,18H,9-10H2,1H3
InChIKeySCVXQHPOMGJCID-UHFFFAOYSA-N
XLogP4.76
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 ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-methoxyaniline?
The IUPAC name of 2-bromo-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-methoxyaniline (CID 79221632) is 2-bromo-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-methoxyaniline.
What is the SMILES notation for 2-bromo-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-methoxyaniline?
The canonical SMILES for 2-bromo-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-methoxyaniline is COc1ccc(Br)c(NCC2CSc3ccccc32)c1.
What is the InChIKey of 2-bromo-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-methoxyaniline?
The InChIKey is SCVXQHPOMGJCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNOS/c1-19-12-6-7-14(17)15(8-12)18-9-11-10-20-16-5-3-2-4-13(11)16/h2-8,11,18H,9-10H2,1H3.
What are the key properties of 2-bromo-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-methoxyaniline?
2-bromo-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-methoxyaniline has a molecular weight of 350.28 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-methoxyaniline is sourced from PubChem (CID 79221632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).