2-bromo-N-[(1S)-1-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C17H20BrNOS — CID 82010853

IUPAC2-bromo-N-[(1S)-1-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCOc1ccc([C@H](C)NC2CCCc3sc(Br)cc32)cc1
InChIInChI=1S/C17H20BrNOS/c1-11(12-6-8-13(20-2)9-7-12)19-15-4-3-5-16-14(15)10-17(18)21-16/h6-11,15,19H,3-5H2,1-2H3/t11-,15?/m0/s1
InChIKeySQXHQOBVFBNPPE-VPHXOMNUSA-N
MW366.32 g/mol
LogP5.25
Rot. Bonds4

About 2-bromo-N-[(1S)-1-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-bromo-N-[(1S)-1-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82010853) has the molecular formula C17H20BrNOS and a molecular weight of 366.32 g/mol. Its IUPAC name is 2-bromo-N-[(1S)-1-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-bromo-N-[(1S)-1-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82010853
Molecular FormulaC17H20BrNOS
Molecular Weight366.32 g/mol
Exact Mass365.04
IUPAC Name2-bromo-N-[(1S)-1-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCOc1ccc([C@H](C)NC2CCCc3sc(Br)cc32)cc1
InChIInChI=1S/C17H20BrNOS/c1-11(12-6-8-13(20-2)9-7-12)19-15-4-3-5-16-14(15)10-17(18)21-16/h6-11,15,19H,3-5H2,1-2H3/t11-,15?/m0/s1
InChIKeySQXHQOBVFBNPPE-VPHXOMNUSA-N
XLogP5.25
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.32
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(1S)-1-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-bromo-N-[(1S)-1-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82010853) is 2-bromo-N-[(1S)-1-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-bromo-N-[(1S)-1-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-bromo-N-[(1S)-1-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is COc1ccc([C@H](C)NC2CCCc3sc(Br)cc32)cc1.
What is the InChIKey of 2-bromo-N-[(1S)-1-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is SQXHQOBVFBNPPE-VPHXOMNUSA-N. The full InChI is InChI=1S/C17H20BrNOS/c1-11(12-6-8-13(20-2)9-7-12)19-15-4-3-5-16-14(15)10-17(18)21-16/h6-11,15,19H,3-5H2,1-2H3/t11-,15?/m0/s1.
What are the key properties of 2-bromo-N-[(1S)-1-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-bromo-N-[(1S)-1-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 366.32 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(1S)-1-(4-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82010853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).