N-(1-benzothiophen-3-ylmethyl)-2,4-dibromo-5-methoxyaniline

C16H13Br2NOS — CID 103411269

IUPACN-(1-benzothiophen-3-ylmethyl)-2,4-dibromo-5-methoxyaniline
SMILESCOc1cc(NCc2csc3ccccc23)c(Br)cc1Br
InChIInChI=1S/C16H13Br2NOS/c1-20-15-7-14(12(17)6-13(15)18)19-8-10-9-21-16-5-3-2-4-11(10)16/h2-7,9,19H,8H2,1H3
InChIKeyMMYQXLLGFPXLOQ-UHFFFAOYSA-N
MW427.16 g/mol
LogP6.05
Rot. Bonds4

About N-(1-benzothiophen-3-ylmethyl)-2,4-dibromo-5-methoxyaniline

N-(1-benzothiophen-3-ylmethyl)-2,4-dibromo-5-methoxyaniline (PubChem CID 103411269) has the molecular formula C16H13Br2NOS and a molecular weight of 427.16 g/mol. Its IUPAC name is N-(1-benzothiophen-3-ylmethyl)-2,4-dibromo-5-methoxyaniline.

Molecular Properties

Compound NameN-(1-benzothiophen-3-ylmethyl)-2,4-dibromo-5-methoxyaniline
PubChem CID103411269
Molecular FormulaC16H13Br2NOS
Molecular Weight427.16 g/mol
Exact Mass424.91
IUPAC NameN-(1-benzothiophen-3-ylmethyl)-2,4-dibromo-5-methoxyaniline
SMILESCOc1cc(NCc2csc3ccccc23)c(Br)cc1Br
InChIInChI=1S/C16H13Br2NOS/c1-20-15-7-14(12(17)6-13(15)18)19-8-10-9-21-16-5-3-2-4-11(10)16/h2-7,9,19H,8H2,1H3
InChIKeyMMYQXLLGFPXLOQ-UHFFFAOYSA-N
XLogP6.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.16
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-benzothiophen-3-ylmethyl)-4-bromo-2-methoxy-6-methylaniline
CID 63449809
N-(1-benzothiophen-3-ylmethyl)-3,4-dimethoxyaniline
CID 60962379
2,4-dibromo-5-methoxy-N-[[2-(methoxymethyl)phenyl]methyl]aniline
CID 103412284
N-(1-benzothiophen-3-ylmethyl)-4-methoxy-2-methylaniline
CID 62871686
N-(1-benzothiophen-3-ylmethyl)-4-bromo-2,5-difluoroaniline
CID 107609618
N-(1-benzothiophen-3-ylmethyl)-5-bromo-2-methylaniline
CID 63445567
N-(1-benzothiophen-3-ylmethyl)-3-methoxy-2,4-dimethylaniline
CID 63446774
2-[(2,4-dibromo-5-methoxyanilino)methyl]benzamide
CID 103413096
N-(1-benzothiophen-3-ylmethyl)-4-bromo-2-chloroaniline
CID 55197503
2,4-dibromo-N-[(2,3-dichlorophenyl)methyl]-5-methoxyaniline
CID 103412160
N-(1-benzothiophen-3-ylmethyl)-2,4-dimethylaniline
CID 63418099
2,4-dibromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-5-methoxyaniline
CID 103411374

Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-3-ylmethyl)-2,4-dibromo-5-methoxyaniline?
The IUPAC name of N-(1-benzothiophen-3-ylmethyl)-2,4-dibromo-5-methoxyaniline (CID 103411269) is N-(1-benzothiophen-3-ylmethyl)-2,4-dibromo-5-methoxyaniline.
What is the SMILES notation for N-(1-benzothiophen-3-ylmethyl)-2,4-dibromo-5-methoxyaniline?
The canonical SMILES for N-(1-benzothiophen-3-ylmethyl)-2,4-dibromo-5-methoxyaniline is COc1cc(NCc2csc3ccccc23)c(Br)cc1Br.
What is the InChIKey of N-(1-benzothiophen-3-ylmethyl)-2,4-dibromo-5-methoxyaniline?
The InChIKey is MMYQXLLGFPXLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2NOS/c1-20-15-7-14(12(17)6-13(15)18)19-8-10-9-21-16-5-3-2-4-11(10)16/h2-7,9,19H,8H2,1H3.
What are the key properties of N-(1-benzothiophen-3-ylmethyl)-2,4-dibromo-5-methoxyaniline?
N-(1-benzothiophen-3-ylmethyl)-2,4-dibromo-5-methoxyaniline has a molecular weight of 427.16 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-3-ylmethyl)-2,4-dibromo-5-methoxyaniline is sourced from PubChem (CID 103411269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).