N-[1-benzothiophen-2-yl-(5-bromo-4-chlorothiophen-2-yl)methyl]ethanamine

C15H13BrClNS2 — CID 80531171

IUPACN-[1-benzothiophen-2-yl-(5-bromo-4-chlorothiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(Cl)c(Br)s1)c1cc2ccccc2s1
InChIInChI=1S/C15H13BrClNS2/c1-2-18-14(13-8-10(17)15(16)20-13)12-7-9-5-3-4-6-11(9)19-12/h3-8,14,18H,2H2,1H3
InChIKeyYZNPDTRRHGGOCY-UHFFFAOYSA-N
MW386.77 g/mol
LogP6.08
Rot. Bonds4

About N-[1-benzothiophen-2-yl-(5-bromo-4-chlorothiophen-2-yl)methyl]ethanamine

N-[1-benzothiophen-2-yl-(5-bromo-4-chlorothiophen-2-yl)methyl]ethanamine (PubChem CID 80531171) has the molecular formula C15H13BrClNS2 and a molecular weight of 386.77 g/mol. Its IUPAC name is N-[1-benzothiophen-2-yl-(5-bromo-4-chlorothiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[1-benzothiophen-2-yl-(5-bromo-4-chlorothiophen-2-yl)methyl]ethanamine
PubChem CID80531171
Molecular FormulaC15H13BrClNS2
Molecular Weight386.77 g/mol
Exact Mass384.94
IUPAC NameN-[1-benzothiophen-2-yl-(5-bromo-4-chlorothiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(Cl)c(Br)s1)c1cc2ccccc2s1
InChIInChI=1S/C15H13BrClNS2/c1-2-18-14(13-8-10(17)15(16)20-13)12-7-9-5-3-4-6-11(9)19-12/h3-8,14,18H,2H2,1H3
InChIKeyYZNPDTRRHGGOCY-UHFFFAOYSA-N
XLogP6.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.77
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-benzothiophen-2-yl-(2,5-dichlorothiophen-3-yl)methyl]ethanamine
CID 63507972
N-[(5-bromo-4-chlorothiophen-2-yl)-phenylmethyl]propan-1-amine
CID 80532040
N-[(5-bromo-4-chlorothiophen-2-yl)-(3-methylthiophen-2-yl)methyl]ethanamine
CID 80531359
N-[1-benzothiophen-2-yl-(3-bromo-4-fluorophenyl)methyl]ethanamine
CID 79722957
N-[(5-bromo-4-chlorothiophen-2-yl)-(2-bromo-3-methylphenyl)methyl]ethanamine
CID 107982085
N-[(5-bromo-4-chlorothiophen-2-yl)-(2-bromo-6-fluorophenyl)methyl]ethanamine
CID 114559092
N-[(2-chlorophenyl)-(5-fluoro-1-benzothiophen-2-yl)methyl]ethanamine
CID 105099912
N-[1-benzothiophen-2-yl-(4-bromo-1-methylpyrazol-5-yl)methyl]ethanamine
CID 105054206
N-[(5-bromo-4-chlorothiophen-2-yl)-(5-bromothiophen-2-yl)methyl]propan-1-amine
CID 80532243
N-[1-benzothiophen-2-yl-(2-methylthiophen-3-yl)methyl]ethanamine
CID 102840880
N-[1-benzothiophen-2-yl-(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 115851962
N-[(5-bromo-4-chlorothiophen-2-yl)-(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 80531167

Frequently Asked Questions

What is the IUPAC name of N-[1-benzothiophen-2-yl-(5-bromo-4-chlorothiophen-2-yl)methyl]ethanamine?
The IUPAC name of N-[1-benzothiophen-2-yl-(5-bromo-4-chlorothiophen-2-yl)methyl]ethanamine (CID 80531171) is N-[1-benzothiophen-2-yl-(5-bromo-4-chlorothiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[1-benzothiophen-2-yl-(5-bromo-4-chlorothiophen-2-yl)methyl]ethanamine?
The canonical SMILES for N-[1-benzothiophen-2-yl-(5-bromo-4-chlorothiophen-2-yl)methyl]ethanamine is CCNC(c1cc(Cl)c(Br)s1)c1cc2ccccc2s1.
What is the InChIKey of N-[1-benzothiophen-2-yl-(5-bromo-4-chlorothiophen-2-yl)methyl]ethanamine?
The InChIKey is YZNPDTRRHGGOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClNS2/c1-2-18-14(13-8-10(17)15(16)20-13)12-7-9-5-3-4-6-11(9)19-12/h3-8,14,18H,2H2,1H3.
What are the key properties of N-[1-benzothiophen-2-yl-(5-bromo-4-chlorothiophen-2-yl)methyl]ethanamine?
N-[1-benzothiophen-2-yl-(5-bromo-4-chlorothiophen-2-yl)methyl]ethanamine has a molecular weight of 386.77 g/mol, XLogP of 6.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-benzothiophen-2-yl-(5-bromo-4-chlorothiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 80531171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).