1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone

C11H15NOS2 — CID 90632626

IUPAC1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone
SMILESCC(=O)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C11H15NOS2/c1-9(13)12-5-4-11(15-8-6-12)10-3-2-7-14-10/h2-3,7,11H,4-6,8H2,1H3
InChIKeyJEXITJIYJDLKGV-UHFFFAOYSA-N
MW241.38 g/mol
LogP2.77
Rot. Bonds1

About 1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone

1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone (PubChem CID 90632626) has the molecular formula C11H15NOS2 and a molecular weight of 241.38 g/mol. Its IUPAC name is 1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone.

Molecular Properties

Compound Name1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone
PubChem CID90632626
Molecular FormulaC11H15NOS2
Molecular Weight241.38 g/mol
Exact Mass241.06
IUPAC Name1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone
SMILESCC(=O)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C11H15NOS2/c1-9(13)12-5-4-11(15-8-6-12)10-3-2-7-14-10/h2-3,7,11H,4-6,8H2,1H3
InChIKeyJEXITJIYJDLKGV-UHFFFAOYSA-N
XLogP2.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone?
The IUPAC name of 1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone (CID 90632626) is 1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone.
What is the SMILES notation for 1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone?
The canonical SMILES for 1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone is CC(=O)N1CCSC(c2cccs2)CC1.
What is the InChIKey of 1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone?
The InChIKey is JEXITJIYJDLKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NOS2/c1-9(13)12-5-4-11(15-8-6-12)10-3-2-7-14-10/h2-3,7,11H,4-6,8H2,1H3.
What are the key properties of 1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone?
1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone has a molecular weight of 241.38 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone is sourced from PubChem (CID 90632626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).