[2-(bromomethyl)-5-methylmorpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

C15H20BrNO2S — CID 81211324

IUPAC[2-(bromomethyl)-5-methylmorpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESCC1COC(CBr)CN1C(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C15H20BrNO2S/c1-10-9-19-12(7-16)8-17(10)15(18)14-6-11-4-2-3-5-13(11)20-14/h6,10,12H,2-5,7-9H2,1H3
InChIKeyLNTODCBJOTYCHD-UHFFFAOYSA-N
MW358.30 g/mol
LogP3.25
Rot. Bonds2

About [2-(bromomethyl)-5-methylmorpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

[2-(bromomethyl)-5-methylmorpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (PubChem CID 81211324) has the molecular formula C15H20BrNO2S and a molecular weight of 358.30 g/mol. Its IUPAC name is [2-(bromomethyl)-5-methylmorpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)-5-methylmorpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
PubChem CID81211324
Molecular FormulaC15H20BrNO2S
Molecular Weight358.30 g/mol
Exact Mass357.04
IUPAC Name[2-(bromomethyl)-5-methylmorpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESCC1COC(CBr)CN1C(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C15H20BrNO2S/c1-10-9-19-12(7-16)8-17(10)15(18)14-6-11-4-2-3-5-13(11)20-14/h6,10,12H,2-5,7-9H2,1H3
InChIKeyLNTODCBJOTYCHD-UHFFFAOYSA-N
XLogP3.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)-5-methylmorpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The IUPAC name of [2-(bromomethyl)-5-methylmorpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (CID 81211324) is [2-(bromomethyl)-5-methylmorpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [2-(bromomethyl)-5-methylmorpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for [2-(bromomethyl)-5-methylmorpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is CC1COC(CBr)CN1C(=O)c1cc2c(s1)CCCC2.
What is the InChIKey of [2-(bromomethyl)-5-methylmorpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The InChIKey is LNTODCBJOTYCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2S/c1-10-9-19-12(7-16)8-17(10)15(18)14-6-11-4-2-3-5-13(11)20-14/h6,10,12H,2-5,7-9H2,1H3.
What are the key properties of [2-(bromomethyl)-5-methylmorpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
[2-(bromomethyl)-5-methylmorpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone has a molecular weight of 358.30 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)-5-methylmorpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 81211324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).