1-benzothiophen-7-yl-(2-bromo-5-methylphenyl)methanamine

C16H14BrNS — CID 105022123

IUPAC1-benzothiophen-7-yl-(2-bromo-5-methylphenyl)methanamine
SMILESCc1ccc(Br)c(C(N)c2cccc3ccsc23)c1
InChIInChI=1S/C16H14BrNS/c1-10-5-6-14(17)13(9-10)15(18)12-4-2-3-11-7-8-19-16(11)12/h2-9,15H,18H2,1H3
InChIKeyFSGBEHYMBYNNGM-UHFFFAOYSA-N
MW332.27 g/mol
LogP5.02
Rot. Bonds2

About 1-benzothiophen-7-yl-(2-bromo-5-methylphenyl)methanamine

1-benzothiophen-7-yl-(2-bromo-5-methylphenyl)methanamine (PubChem CID 105022123) has the molecular formula C16H14BrNS and a molecular weight of 332.27 g/mol. Its IUPAC name is 1-benzothiophen-7-yl-(2-bromo-5-methylphenyl)methanamine.

Molecular Properties

Compound Name1-benzothiophen-7-yl-(2-bromo-5-methylphenyl)methanamine
PubChem CID105022123
Molecular FormulaC16H14BrNS
Molecular Weight332.27 g/mol
Exact Mass331.00
IUPAC Name1-benzothiophen-7-yl-(2-bromo-5-methylphenyl)methanamine
SMILESCc1ccc(Br)c(C(N)c2cccc3ccsc23)c1
InChIInChI=1S/C16H14BrNS/c1-10-5-6-14(17)13(9-10)15(18)12-4-2-3-11-7-8-19-16(11)12/h2-9,15H,18H2,1H3
InChIKeyFSGBEHYMBYNNGM-UHFFFAOYSA-N
XLogP5.02
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.27
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-7-yl-(2-bromo-5-methylphenyl)methanamine?
The IUPAC name of 1-benzothiophen-7-yl-(2-bromo-5-methylphenyl)methanamine (CID 105022123) is 1-benzothiophen-7-yl-(2-bromo-5-methylphenyl)methanamine.
What is the SMILES notation for 1-benzothiophen-7-yl-(2-bromo-5-methylphenyl)methanamine?
The canonical SMILES for 1-benzothiophen-7-yl-(2-bromo-5-methylphenyl)methanamine is Cc1ccc(Br)c(C(N)c2cccc3ccsc23)c1.
What is the InChIKey of 1-benzothiophen-7-yl-(2-bromo-5-methylphenyl)methanamine?
The InChIKey is FSGBEHYMBYNNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNS/c1-10-5-6-14(17)13(9-10)15(18)12-4-2-3-11-7-8-19-16(11)12/h2-9,15H,18H2,1H3.
What are the key properties of 1-benzothiophen-7-yl-(2-bromo-5-methylphenyl)methanamine?
1-benzothiophen-7-yl-(2-bromo-5-methylphenyl)methanamine has a molecular weight of 332.27 g/mol, XLogP of 5.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-7-yl-(2-bromo-5-methylphenyl)methanamine is sourced from PubChem (CID 105022123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).