3-(methylamino)-4-methylidene-1-thiophen-2-ylazepan-2-one

C12H16N2OS — CID 89340828

IUPAC3-(methylamino)-4-methylidene-1-thiophen-2-ylazepan-2-one
SMILESC=C1CCCN(c2cccs2)C(=O)C1NC
InChIInChI=1S/C12H16N2OS/c1-9-5-3-7-14(10-6-4-8-16-10)12(15)11(9)13-2/h4,6,8,11,13H,1,3,5,7H2,2H3
InChIKeyAWNKLIDARPIEBJ-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.02
Rot. Bonds2

About 3-(methylamino)-4-methylidene-1-thiophen-2-ylazepan-2-one

3-(methylamino)-4-methylidene-1-thiophen-2-ylazepan-2-one (PubChem CID 89340828) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 3-(methylamino)-4-methylidene-1-thiophen-2-ylazepan-2-one.

Molecular Properties

Compound Name3-(methylamino)-4-methylidene-1-thiophen-2-ylazepan-2-one
PubChem CID89340828
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name3-(methylamino)-4-methylidene-1-thiophen-2-ylazepan-2-one
SMILESC=C1CCCN(c2cccs2)C(=O)C1NC
InChIInChI=1S/C12H16N2OS/c1-9-5-3-7-14(10-6-4-8-16-10)12(15)11(9)13-2/h4,6,8,11,13H,1,3,5,7H2,2H3
InChIKeyAWNKLIDARPIEBJ-UHFFFAOYSA-N
XLogP2.02
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 19602467
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CID 20589806
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CID 20589809
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CID 20589810
CID 20589810
CID 20589843
CID 20589843
CID 20589901
CID 20589901
CID 20589904
CID 20589904
CID 20589949
CID 20589949
CID 20589952
CID 20589952
CID 20589998
CID 20589998
CID 20590001
CID 20590001
CID 20590042
CID 20590042

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-4-methylidene-1-thiophen-2-ylazepan-2-one?
The IUPAC name of 3-(methylamino)-4-methylidene-1-thiophen-2-ylazepan-2-one (CID 89340828) is 3-(methylamino)-4-methylidene-1-thiophen-2-ylazepan-2-one.
What is the SMILES notation for 3-(methylamino)-4-methylidene-1-thiophen-2-ylazepan-2-one?
The canonical SMILES for 3-(methylamino)-4-methylidene-1-thiophen-2-ylazepan-2-one is C=C1CCCN(c2cccs2)C(=O)C1NC.
What is the InChIKey of 3-(methylamino)-4-methylidene-1-thiophen-2-ylazepan-2-one?
The InChIKey is AWNKLIDARPIEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-9-5-3-7-14(10-6-4-8-16-10)12(15)11(9)13-2/h4,6,8,11,13H,1,3,5,7H2,2H3.
What are the key properties of 3-(methylamino)-4-methylidene-1-thiophen-2-ylazepan-2-one?
3-(methylamino)-4-methylidene-1-thiophen-2-ylazepan-2-one has a molecular weight of 236.34 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-4-methylidene-1-thiophen-2-ylazepan-2-one is sourced from PubChem (CID 89340828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).