2-bromo-N-(3-fluoro-4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C15H15BrFNOS — CID 82686874

IUPAC2-bromo-N-(3-fluoro-4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCOc1ccc(NC2CCCc3sc(Br)cc32)cc1F
InChIInChI=1S/C15H15BrFNOS/c1-19-13-6-5-9(7-11(13)17)18-12-3-2-4-14-10(12)8-15(16)20-14/h5-8,12,18H,2-4H2,1H3
InChIKeyDLCUMLCVMWUCLB-UHFFFAOYSA-N
MW356.26 g/mol
LogP5.15
Rot. Bonds3

About 2-bromo-N-(3-fluoro-4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-bromo-N-(3-fluoro-4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82686874) has the molecular formula C15H15BrFNOS and a molecular weight of 356.26 g/mol. Its IUPAC name is 2-bromo-N-(3-fluoro-4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-bromo-N-(3-fluoro-4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82686874
Molecular FormulaC15H15BrFNOS
Molecular Weight356.26 g/mol
Exact Mass355.00
IUPAC Name2-bromo-N-(3-fluoro-4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCOc1ccc(NC2CCCc3sc(Br)cc32)cc1F
InChIInChI=1S/C15H15BrFNOS/c1-19-13-6-5-9(7-11(13)17)18-12-3-2-4-14-10(12)8-15(16)20-14/h5-8,12,18H,2-4H2,1H3
InChIKeyDLCUMLCVMWUCLB-UHFFFAOYSA-N
XLogP5.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.26
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-fluoro-4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-bromo-N-(3-fluoro-4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82686874) is 2-bromo-N-(3-fluoro-4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-bromo-N-(3-fluoro-4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-bromo-N-(3-fluoro-4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is COc1ccc(NC2CCCc3sc(Br)cc32)cc1F.
What is the InChIKey of 2-bromo-N-(3-fluoro-4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is DLCUMLCVMWUCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFNOS/c1-19-13-6-5-9(7-11(13)17)18-12-3-2-4-14-10(12)8-15(16)20-14/h5-8,12,18H,2-4H2,1H3.
What are the key properties of 2-bromo-N-(3-fluoro-4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-bromo-N-(3-fluoro-4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 356.26 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-fluoro-4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82686874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).