1-(7-bromo-1-benzothiophen-3-yl)-1-(5-chlorofuran-2-yl)-N-methylmethanamine

C14H11BrClNOS — CID 106684548

IUPAC1-(7-bromo-1-benzothiophen-3-yl)-1-(5-chlorofuran-2-yl)-N-methylmethanamine
SMILESCNC(c1ccc(Cl)o1)c1csc2c(Br)cccc12
InChIInChI=1S/C14H11BrClNOS/c1-17-13(11-5-6-12(16)18-11)9-7-19-14-8(9)3-2-4-10(14)15/h2-7,13,17H,1H3
InChIKeyJOCNTKRJJLYAEP-UHFFFAOYSA-N
MW356.67 g/mol
LogP5.22
Rot. Bonds3

About 1-(7-bromo-1-benzothiophen-3-yl)-1-(5-chlorofuran-2-yl)-N-methylmethanamine

1-(7-bromo-1-benzothiophen-3-yl)-1-(5-chlorofuran-2-yl)-N-methylmethanamine (PubChem CID 106684548) has the molecular formula C14H11BrClNOS and a molecular weight of 356.67 g/mol. Its IUPAC name is 1-(7-bromo-1-benzothiophen-3-yl)-1-(5-chlorofuran-2-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(7-bromo-1-benzothiophen-3-yl)-1-(5-chlorofuran-2-yl)-N-methylmethanamine
PubChem CID106684548
Molecular FormulaC14H11BrClNOS
Molecular Weight356.67 g/mol
Exact Mass354.94
IUPAC Name1-(7-bromo-1-benzothiophen-3-yl)-1-(5-chlorofuran-2-yl)-N-methylmethanamine
SMILESCNC(c1ccc(Cl)o1)c1csc2c(Br)cccc12
InChIInChI=1S/C14H11BrClNOS/c1-17-13(11-5-6-12(16)18-11)9-7-19-14-8(9)3-2-4-10(14)15/h2-7,13,17H,1H3
InChIKeyJOCNTKRJJLYAEP-UHFFFAOYSA-N
XLogP5.22
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.67
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-1-benzothiophen-3-yl)-1-(5-chlorofuran-2-yl)-N-methylmethanamine?
The IUPAC name of 1-(7-bromo-1-benzothiophen-3-yl)-1-(5-chlorofuran-2-yl)-N-methylmethanamine (CID 106684548) is 1-(7-bromo-1-benzothiophen-3-yl)-1-(5-chlorofuran-2-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(7-bromo-1-benzothiophen-3-yl)-1-(5-chlorofuran-2-yl)-N-methylmethanamine?
The canonical SMILES for 1-(7-bromo-1-benzothiophen-3-yl)-1-(5-chlorofuran-2-yl)-N-methylmethanamine is CNC(c1ccc(Cl)o1)c1csc2c(Br)cccc12.
What is the InChIKey of 1-(7-bromo-1-benzothiophen-3-yl)-1-(5-chlorofuran-2-yl)-N-methylmethanamine?
The InChIKey is JOCNTKRJJLYAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClNOS/c1-17-13(11-5-6-12(16)18-11)9-7-19-14-8(9)3-2-4-10(14)15/h2-7,13,17H,1H3.
What are the key properties of 1-(7-bromo-1-benzothiophen-3-yl)-1-(5-chlorofuran-2-yl)-N-methylmethanamine?
1-(7-bromo-1-benzothiophen-3-yl)-1-(5-chlorofuran-2-yl)-N-methylmethanamine has a molecular weight of 356.67 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-1-benzothiophen-3-yl)-1-(5-chlorofuran-2-yl)-N-methylmethanamine is sourced from PubChem (CID 106684548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).