3-(methylamino)-1-thiophen-2-ylazepan-2-one

C11H16N2OS — CID 20589806

IUPAC3-(methylamino)-1-thiophen-2-ylazepan-2-one
SMILESCNC1CCCCN(c2cccs2)C1=O
InChIInChI=1S/C11H16N2OS/c1-12-9-5-2-3-7-13(11(9)14)10-6-4-8-15-10/h4,6,8-9,12H,2-3,5,7H2,1H3
InChIKeyWHFANLYVKNESCH-UHFFFAOYSA-N
MW224.33 g/mol
LogP1.85
Rot. Bonds2

About 3-(methylamino)-1-thiophen-2-ylazepan-2-one

3-(methylamino)-1-thiophen-2-ylazepan-2-one (PubChem CID 20589806) has the molecular formula C11H16N2OS and a molecular weight of 224.33 g/mol. Its IUPAC name is 3-(methylamino)-1-thiophen-2-ylazepan-2-one.

Molecular Properties

Compound Name3-(methylamino)-1-thiophen-2-ylazepan-2-one
PubChem CID20589806
Molecular FormulaC11H16N2OS
Molecular Weight224.33 g/mol
Exact Mass224.10
IUPAC Name3-(methylamino)-1-thiophen-2-ylazepan-2-one
SMILESCNC1CCCCN(c2cccs2)C1=O
InChIInChI=1S/C11H16N2OS/c1-12-9-5-2-3-7-13(11(9)14)10-6-4-8-15-10/h4,6,8-9,12H,2-3,5,7H2,1H3
InChIKeyWHFANLYVKNESCH-UHFFFAOYSA-N
XLogP1.85
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
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-2-ylazepan-2-one?
The IUPAC name of 3-(methylamino)-1-thiophen-2-ylazepan-2-one (CID 20589806) is 3-(methylamino)-1-thiophen-2-ylazepan-2-one.
What is the SMILES notation for 3-(methylamino)-1-thiophen-2-ylazepan-2-one?
The canonical SMILES for 3-(methylamino)-1-thiophen-2-ylazepan-2-one is CNC1CCCCN(c2cccs2)C1=O.
What is the InChIKey of 3-(methylamino)-1-thiophen-2-ylazepan-2-one?
The InChIKey is WHFANLYVKNESCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS/c1-12-9-5-2-3-7-13(11(9)14)10-6-4-8-15-10/h4,6,8-9,12H,2-3,5,7H2,1H3.
What are the key properties of 3-(methylamino)-1-thiophen-2-ylazepan-2-one?
3-(methylamino)-1-thiophen-2-ylazepan-2-one has a molecular weight of 224.33 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-1-thiophen-2-ylazepan-2-one is sourced from PubChem (CID 20589806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).