3-(methylamino)-1-(thiophen-3-ylmethyl)azepan-2-one

C12H18N2OS — CID 20589810

IUPAC3-(methylamino)-1-(thiophen-3-ylmethyl)azepan-2-one
SMILESCNC1CCCCN(Cc2ccsc2)C1=O
InChIInChI=1S/C12H18N2OS/c1-13-11-4-2-3-6-14(12(11)15)8-10-5-7-16-9-10/h5,7,9,11,13H,2-4,6,8H2,1H3
InChIKeyLKOFVHIUFDULDJ-UHFFFAOYSA-N
MW238.36 g/mol
LogP1.85
Rot. Bonds3

About 3-(methylamino)-1-(thiophen-3-ylmethyl)azepan-2-one

3-(methylamino)-1-(thiophen-3-ylmethyl)azepan-2-one (PubChem CID 20589810) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 3-(methylamino)-1-(thiophen-3-ylmethyl)azepan-2-one.

Molecular Properties

Compound Name3-(methylamino)-1-(thiophen-3-ylmethyl)azepan-2-one
PubChem CID20589810
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name3-(methylamino)-1-(thiophen-3-ylmethyl)azepan-2-one
SMILESCNC1CCCCN(Cc2ccsc2)C1=O
InChIInChI=1S/C12H18N2OS/c1-13-11-4-2-3-6-14(12(11)15)8-10-5-7-16-9-10/h5,7,9,11,13H,2-4,6,8H2,1H3
InChIKeyLKOFVHIUFDULDJ-UHFFFAOYSA-N
XLogP1.85
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-1-(thiophen-3-ylmethyl)azepan-2-one?
The IUPAC name of 3-(methylamino)-1-(thiophen-3-ylmethyl)azepan-2-one (CID 20589810) is 3-(methylamino)-1-(thiophen-3-ylmethyl)azepan-2-one.
What is the SMILES notation for 3-(methylamino)-1-(thiophen-3-ylmethyl)azepan-2-one?
The canonical SMILES for 3-(methylamino)-1-(thiophen-3-ylmethyl)azepan-2-one is CNC1CCCCN(Cc2ccsc2)C1=O.
What is the InChIKey of 3-(methylamino)-1-(thiophen-3-ylmethyl)azepan-2-one?
The InChIKey is LKOFVHIUFDULDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-13-11-4-2-3-6-14(12(11)15)8-10-5-7-16-9-10/h5,7,9,11,13H,2-4,6,8H2,1H3.
What are the key properties of 3-(methylamino)-1-(thiophen-3-ylmethyl)azepan-2-one?
3-(methylamino)-1-(thiophen-3-ylmethyl)azepan-2-one has a molecular weight of 238.36 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-1-(thiophen-3-ylmethyl)azepan-2-one is sourced from PubChem (CID 20589810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).