4-(2-thiophen-2-ylacetyl)-1,4-diazepan-2-one

C11H14N2O2S — CID 62897971

IUPAC4-(2-thiophen-2-ylacetyl)-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)Cc2cccs2)CCCN1
InChIInChI=1S/C11H14N2O2S/c14-10-8-13(5-2-4-12-10)11(15)7-9-3-1-6-16-9/h1,3,6H,2,4-5,7-8H2,(H,12,14)
InChIKeyOENAPWGIYUQKQB-UHFFFAOYSA-N
MW238.31 g/mol
LogP0.64
Rot. Bonds2

About 4-(2-thiophen-2-ylacetyl)-1,4-diazepan-2-one

4-(2-thiophen-2-ylacetyl)-1,4-diazepan-2-one (PubChem CID 62897971) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 4-(2-thiophen-2-ylacetyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(2-thiophen-2-ylacetyl)-1,4-diazepan-2-one
PubChem CID62897971
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name4-(2-thiophen-2-ylacetyl)-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)Cc2cccs2)CCCN1
InChIInChI=1S/C11H14N2O2S/c14-10-8-13(5-2-4-12-10)11(15)7-9-3-1-6-16-9/h1,3,6H,2,4-5,7-8H2,(H,12,14)
InChIKeyOENAPWGIYUQKQB-UHFFFAOYSA-N
XLogP0.64
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-thiophen-2-ylacetyl)-1,4-diazepan-2-one?
The IUPAC name of 4-(2-thiophen-2-ylacetyl)-1,4-diazepan-2-one (CID 62897971) is 4-(2-thiophen-2-ylacetyl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(2-thiophen-2-ylacetyl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(2-thiophen-2-ylacetyl)-1,4-diazepan-2-one is O=C1CN(C(=O)Cc2cccs2)CCCN1.
What is the InChIKey of 4-(2-thiophen-2-ylacetyl)-1,4-diazepan-2-one?
The InChIKey is OENAPWGIYUQKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c14-10-8-13(5-2-4-12-10)11(15)7-9-3-1-6-16-9/h1,3,6H,2,4-5,7-8H2,(H,12,14).
What are the key properties of 4-(2-thiophen-2-ylacetyl)-1,4-diazepan-2-one?
4-(2-thiophen-2-ylacetyl)-1,4-diazepan-2-one has a molecular weight of 238.31 g/mol, XLogP of 0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-thiophen-2-ylacetyl)-1,4-diazepan-2-one is sourced from PubChem (CID 62897971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).