4-[2-(3-bromophenyl)-1-benzothiophen-3-yl]morpholine

C18H16BrNOS — CID 21315893

IUPAC4-[2-(3-bromophenyl)-1-benzothiophen-3-yl]morpholine
SMILESBrc1cccc(-c2sc3ccccc3c2N2CCOCC2)c1
InChIInChI=1S/C18H16BrNOS/c19-14-5-3-4-13(12-14)18-17(20-8-10-21-11-9-20)15-6-1-2-7-16(15)22-18/h1-7,12H,8-11H2
InChIKeySLKXWPXLCHFNNK-UHFFFAOYSA-N
MW374.30 g/mol
LogP5.17
Rot. Bonds2

About 4-[2-(3-bromophenyl)-1-benzothiophen-3-yl]morpholine

4-[2-(3-bromophenyl)-1-benzothiophen-3-yl]morpholine (PubChem CID 21315893) has the molecular formula C18H16BrNOS and a molecular weight of 374.30 g/mol. Its IUPAC name is 4-[2-(3-bromophenyl)-1-benzothiophen-3-yl]morpholine.

Molecular Properties

Compound Name4-[2-(3-bromophenyl)-1-benzothiophen-3-yl]morpholine
PubChem CID21315893
Molecular FormulaC18H16BrNOS
Molecular Weight374.30 g/mol
Exact Mass373.01
IUPAC Name4-[2-(3-bromophenyl)-1-benzothiophen-3-yl]morpholine
SMILESBrc1cccc(-c2sc3ccccc3c2N2CCOCC2)c1
InChIInChI=1S/C18H16BrNOS/c19-14-5-3-4-13(12-14)18-17(20-8-10-21-11-9-20)15-6-1-2-7-16(15)22-18/h1-7,12H,8-11H2
InChIKeySLKXWPXLCHFNNK-UHFFFAOYSA-N
XLogP5.17
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.30
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-bromophenyl)-1-benzothiophen-3-yl]morpholine?
The IUPAC name of 4-[2-(3-bromophenyl)-1-benzothiophen-3-yl]morpholine (CID 21315893) is 4-[2-(3-bromophenyl)-1-benzothiophen-3-yl]morpholine.
What is the SMILES notation for 4-[2-(3-bromophenyl)-1-benzothiophen-3-yl]morpholine?
The canonical SMILES for 4-[2-(3-bromophenyl)-1-benzothiophen-3-yl]morpholine is Brc1cccc(-c2sc3ccccc3c2N2CCOCC2)c1.
What is the InChIKey of 4-[2-(3-bromophenyl)-1-benzothiophen-3-yl]morpholine?
The InChIKey is SLKXWPXLCHFNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNOS/c19-14-5-3-4-13(12-14)18-17(20-8-10-21-11-9-20)15-6-1-2-7-16(15)22-18/h1-7,12H,8-11H2.
What are the key properties of 4-[2-(3-bromophenyl)-1-benzothiophen-3-yl]morpholine?
4-[2-(3-bromophenyl)-1-benzothiophen-3-yl]morpholine has a molecular weight of 374.30 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-bromophenyl)-1-benzothiophen-3-yl]morpholine is sourced from PubChem (CID 21315893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).