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

C12H18N2OS — CID 20590042

IUPAC5-methyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one
SMILESCNC1CC(C)CCN(c2cccs2)C1=O
InChIInChI=1S/C12H18N2OS/c1-9-5-6-14(11-4-3-7-16-11)12(15)10(8-9)13-2/h3-4,7,9-10,13H,5-6,8H2,1-2H3
InChIKeyVDHNARBHFSBUKQ-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.10
Rot. Bonds2

About 5-methyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one

5-methyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one (PubChem CID 20590042) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 5-methyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one.

Molecular Properties

Compound Name5-methyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one
PubChem CID20590042
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name5-methyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one
SMILESCNC1CC(C)CCN(c2cccs2)C1=O
InChIInChI=1S/C12H18N2OS/c1-9-5-6-14(11-4-3-7-16-11)12(15)10(8-9)13-2/h3-4,7,9-10,13H,5-6,8H2,1-2H3
InChIKeyVDHNARBHFSBUKQ-UHFFFAOYSA-N
XLogP2.10
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one?
The IUPAC name of 5-methyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one (CID 20590042) is 5-methyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one.
What is the SMILES notation for 5-methyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one?
The canonical SMILES for 5-methyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one is CNC1CC(C)CCN(c2cccs2)C1=O.
What is the InChIKey of 5-methyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one?
The InChIKey is VDHNARBHFSBUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-9-5-6-14(11-4-3-7-16-11)12(15)10(8-9)13-2/h3-4,7,9-10,13H,5-6,8H2,1-2H3.
What are the key properties of 5-methyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one?
5-methyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one has a molecular weight of 238.36 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one is sourced from PubChem (CID 20590042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).