1-(1-benzothiophen-7-yl)-2-(3-bromophenyl)sulfanylethanamine

C16H14BrNS2 — CID 81154026

IUPAC1-(1-benzothiophen-7-yl)-2-(3-bromophenyl)sulfanylethanamine
SMILESNC(CSc1cccc(Br)c1)c1cccc2ccsc12
InChIInChI=1S/C16H14BrNS2/c17-12-4-2-5-13(9-12)20-10-15(18)14-6-1-3-11-7-8-19-16(11)14/h1-9,15H,10,18H2
InChIKeyXEKGQMHTBPJRPX-UHFFFAOYSA-N
MW364.33 g/mol
LogP5.46
Rot. Bonds4

About 1-(1-benzothiophen-7-yl)-2-(3-bromophenyl)sulfanylethanamine

1-(1-benzothiophen-7-yl)-2-(3-bromophenyl)sulfanylethanamine (PubChem CID 81154026) has the molecular formula C16H14BrNS2 and a molecular weight of 364.33 g/mol. Its IUPAC name is 1-(1-benzothiophen-7-yl)-2-(3-bromophenyl)sulfanylethanamine.

Molecular Properties

Compound Name1-(1-benzothiophen-7-yl)-2-(3-bromophenyl)sulfanylethanamine
PubChem CID81154026
Molecular FormulaC16H14BrNS2
Molecular Weight364.33 g/mol
Exact Mass362.98
IUPAC Name1-(1-benzothiophen-7-yl)-2-(3-bromophenyl)sulfanylethanamine
SMILESNC(CSc1cccc(Br)c1)c1cccc2ccsc12
InChIInChI=1S/C16H14BrNS2/c17-12-4-2-5-13(9-12)20-10-15(18)14-6-1-3-11-7-8-19-16(11)14/h1-9,15H,10,18H2
InChIKeyXEKGQMHTBPJRPX-UHFFFAOYSA-N
XLogP5.46
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.33
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzothiophen-7-yl-(3-bromophenyl)methanamine
CID 81152966
2-(3-bromophenyl)sulfanyl-1-(2-fluorophenyl)ethanamine
CID 66160199
2-(3-bromophenyl)sulfanyl-1-(2,3-difluorophenyl)ethanamine
CID 66160984
2-(3-bromophenyl)sulfanyl-1-(2,5-dichlorophenyl)ethanamine
CID 66159806
2-(3-bromophenyl)sulfanyl-1-(2,4-dimethylphenyl)ethanamine
CID 64634951
1-benzothiophen-7-yl-(4-bromophenyl)methanamine
CID 81153674
2-(3-bromophenyl)sulfanyl-1-(2,6-difluorophenyl)ethanamine
CID 66161377
1-benzothiophen-7-yl-(4-bromo-2-methylphenyl)methanamine
CID 105021831
2-(3-bromophenyl)sulfanyl-1-(3,4-difluorophenyl)ethanamine
CID 66160196
2-(3-bromophenyl)sulfanyl-1-(furan-3-yl)ethanamine
CID 66160002
1-(3-bromophenyl)sulfanyl-3-thiophen-3-ylpropan-2-amine
CID 66159414
2-(4-bromophenyl)sulfanyl-1-naphthalen-1-ylethanamine
CID 64613898

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-7-yl)-2-(3-bromophenyl)sulfanylethanamine?
The IUPAC name of 1-(1-benzothiophen-7-yl)-2-(3-bromophenyl)sulfanylethanamine (CID 81154026) is 1-(1-benzothiophen-7-yl)-2-(3-bromophenyl)sulfanylethanamine.
What is the SMILES notation for 1-(1-benzothiophen-7-yl)-2-(3-bromophenyl)sulfanylethanamine?
The canonical SMILES for 1-(1-benzothiophen-7-yl)-2-(3-bromophenyl)sulfanylethanamine is NC(CSc1cccc(Br)c1)c1cccc2ccsc12.
What is the InChIKey of 1-(1-benzothiophen-7-yl)-2-(3-bromophenyl)sulfanylethanamine?
The InChIKey is XEKGQMHTBPJRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNS2/c17-12-4-2-5-13(9-12)20-10-15(18)14-6-1-3-11-7-8-19-16(11)14/h1-9,15H,10,18H2.
What are the key properties of 1-(1-benzothiophen-7-yl)-2-(3-bromophenyl)sulfanylethanamine?
1-(1-benzothiophen-7-yl)-2-(3-bromophenyl)sulfanylethanamine has a molecular weight of 364.33 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-7-yl)-2-(3-bromophenyl)sulfanylethanamine is sourced from PubChem (CID 81154026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).