N-[1-benzothiophen-7-yl-(4,5-dibromothiophen-2-yl)methyl]ethanamine

C15H13Br2NS2 — CID 105022095

IUPACN-[1-benzothiophen-7-yl-(4,5-dibromothiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(Br)c(Br)s1)c1cccc2ccsc12
InChIInChI=1S/C15H13Br2NS2/c1-2-18-13(12-8-11(16)15(17)20-12)10-5-3-4-9-6-7-19-14(9)10/h3-8,13,18H,2H2,1H3
InChIKeyKOSTVDZKBZPJCP-UHFFFAOYSA-N
MW431.22 g/mol
LogP6.19
Rot. Bonds4

About N-[1-benzothiophen-7-yl-(4,5-dibromothiophen-2-yl)methyl]ethanamine

N-[1-benzothiophen-7-yl-(4,5-dibromothiophen-2-yl)methyl]ethanamine (PubChem CID 105022095) has the molecular formula C15H13Br2NS2 and a molecular weight of 431.22 g/mol. Its IUPAC name is N-[1-benzothiophen-7-yl-(4,5-dibromothiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[1-benzothiophen-7-yl-(4,5-dibromothiophen-2-yl)methyl]ethanamine
PubChem CID105022095
Molecular FormulaC15H13Br2NS2
Molecular Weight431.22 g/mol
Exact Mass428.89
IUPAC NameN-[1-benzothiophen-7-yl-(4,5-dibromothiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(Br)c(Br)s1)c1cccc2ccsc12
InChIInChI=1S/C15H13Br2NS2/c1-2-18-13(12-8-11(16)15(17)20-12)10-5-3-4-9-6-7-19-14(9)10/h3-8,13,18H,2H2,1H3
InChIKeyKOSTVDZKBZPJCP-UHFFFAOYSA-N
XLogP6.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.22
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-benzothiophen-7-yl(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]ethanamine
CID 105022091
N-[(4,5-dibromothiophen-2-yl)-(2-methylphenyl)methyl]ethanamine
CID 80533829
N-[1-benzothiophen-7-yl-(4-bromo-3-fluorophenyl)methyl]ethanamine
CID 105022096
1-(1-benzothiophen-7-yl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine
CID 107968843
N-[1-benzothiophen-7-yl-(3,4-dimethylphenyl)methyl]ethanamine
CID 105021991
N-[(3-chlorothiophen-2-yl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 80536325
N-[(4,5-dibromothiophen-2-yl)-(3-ethylthiophen-2-yl)methyl]ethanamine
CID 80534072
N-[(4,5-dibromothiophen-2-yl)-phenylmethyl]ethanamine
CID 80533895
N-[(4,5-dibromothiophen-2-yl)-(2,6-dichlorophenyl)methyl]ethanamine
CID 80533967
N-[1-benzothiophen-7-yl(pyridin-2-yl)methyl]ethanamine
CID 81153684
N-[1-benzothiophen-7-yl-(3-ethyl-1-methylpyrazol-5-yl)methyl]ethanamine
CID 105172877
N-[1-benzofuran-2-yl-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 105044180

Frequently Asked Questions

What is the IUPAC name of N-[1-benzothiophen-7-yl-(4,5-dibromothiophen-2-yl)methyl]ethanamine?
The IUPAC name of N-[1-benzothiophen-7-yl-(4,5-dibromothiophen-2-yl)methyl]ethanamine (CID 105022095) is N-[1-benzothiophen-7-yl-(4,5-dibromothiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[1-benzothiophen-7-yl-(4,5-dibromothiophen-2-yl)methyl]ethanamine?
The canonical SMILES for N-[1-benzothiophen-7-yl-(4,5-dibromothiophen-2-yl)methyl]ethanamine is CCNC(c1cc(Br)c(Br)s1)c1cccc2ccsc12.
What is the InChIKey of N-[1-benzothiophen-7-yl-(4,5-dibromothiophen-2-yl)methyl]ethanamine?
The InChIKey is KOSTVDZKBZPJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2NS2/c1-2-18-13(12-8-11(16)15(17)20-12)10-5-3-4-9-6-7-19-14(9)10/h3-8,13,18H,2H2,1H3.
What are the key properties of N-[1-benzothiophen-7-yl-(4,5-dibromothiophen-2-yl)methyl]ethanamine?
N-[1-benzothiophen-7-yl-(4,5-dibromothiophen-2-yl)methyl]ethanamine has a molecular weight of 431.22 g/mol, XLogP of 6.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-benzothiophen-7-yl-(4,5-dibromothiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 105022095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).