1-benzothiophen-2-yl-(5-bromo-1-benzofuran-2-yl)methanamine

C17H12BrNOS — CID 114910339

IUPAC1-benzothiophen-2-yl-(5-bromo-1-benzofuran-2-yl)methanamine
SMILESNC(c1cc2cc(Br)ccc2o1)c1cc2ccccc2s1
InChIInChI=1S/C17H12BrNOS/c18-12-5-6-13-11(7-12)8-14(20-13)17(19)16-9-10-3-1-2-4-15(10)21-16/h1-9,17H,19H2
InChIKeyCBVXFBCRHWCERF-UHFFFAOYSA-N
MW358.26 g/mol
LogP5.46
Rot. Bonds2

About 1-benzothiophen-2-yl-(5-bromo-1-benzofuran-2-yl)methanamine

1-benzothiophen-2-yl-(5-bromo-1-benzofuran-2-yl)methanamine (PubChem CID 114910339) has the molecular formula C17H12BrNOS and a molecular weight of 358.26 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-(5-bromo-1-benzofuran-2-yl)methanamine.

Molecular Properties

Compound Name1-benzothiophen-2-yl-(5-bromo-1-benzofuran-2-yl)methanamine
PubChem CID114910339
Molecular FormulaC17H12BrNOS
Molecular Weight358.26 g/mol
Exact Mass356.98
IUPAC Name1-benzothiophen-2-yl-(5-bromo-1-benzofuran-2-yl)methanamine
SMILESNC(c1cc2cc(Br)ccc2o1)c1cc2ccccc2s1
InChIInChI=1S/C17H12BrNOS/c18-12-5-6-13-11(7-12)8-14(20-13)17(19)16-9-10-3-1-2-4-15(10)21-16/h1-9,17H,19H2
InChIKeyCBVXFBCRHWCERF-UHFFFAOYSA-N
XLogP5.46
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.26
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5-bromo-1-benzofuran-2-yl)-thiophen-2-ylmethanamine
CID 43149588
[1-benzofuran-2-yl(1-benzothiophen-2-yl)methyl]hydrazine
CID 105337766
1-benzothiophen-2-yl-(4,5-dibromothiophen-2-yl)methanamine
CID 80532944
1-benzothiophen-2-yl-(5-methyl-1-benzofuran-2-yl)methanol
CID 115836357
2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene
CID 162107296
(5-bromo-1-benzofuran-2-yl)-(4-chlorophenyl)methanamine
CID 43149597
1-benzofuran-2-yl-(5-bromo-2-chlorophenyl)methanamine
CID 105043963
1-benzofuran-2-yl-(4-bromo-2,6-difluorophenyl)methanamine
CID 105044197
1-(1-benzothiophen-2-yl)ethanamine
CID 3904659
(1R)-1-(5-bromo-1-benzofuran-2-yl)prop-2-en-1-amine
CID 130713073
1-benzothiophen-2-yl-(2,5-dichlorothiophen-3-yl)methanamine
CID 61406697
1-benzothiophen-2-yl-(4-methylphenyl)methanamine
CID 61406920

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-yl-(5-bromo-1-benzofuran-2-yl)methanamine?
The IUPAC name of 1-benzothiophen-2-yl-(5-bromo-1-benzofuran-2-yl)methanamine (CID 114910339) is 1-benzothiophen-2-yl-(5-bromo-1-benzofuran-2-yl)methanamine.
What is the SMILES notation for 1-benzothiophen-2-yl-(5-bromo-1-benzofuran-2-yl)methanamine?
The canonical SMILES for 1-benzothiophen-2-yl-(5-bromo-1-benzofuran-2-yl)methanamine is NC(c1cc2cc(Br)ccc2o1)c1cc2ccccc2s1.
What is the InChIKey of 1-benzothiophen-2-yl-(5-bromo-1-benzofuran-2-yl)methanamine?
The InChIKey is CBVXFBCRHWCERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNOS/c18-12-5-6-13-11(7-12)8-14(20-13)17(19)16-9-10-3-1-2-4-15(10)21-16/h1-9,17H,19H2.
What are the key properties of 1-benzothiophen-2-yl-(5-bromo-1-benzofuran-2-yl)methanamine?
1-benzothiophen-2-yl-(5-bromo-1-benzofuran-2-yl)methanamine has a molecular weight of 358.26 g/mol, XLogP of 5.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-2-yl-(5-bromo-1-benzofuran-2-yl)methanamine is sourced from PubChem (CID 114910339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).