1-[5-(3H-azepin-2-yl)thiophen-2-yl]ethanone

C12H11NOS — CID 142981197

IUPAC1-[5-(3H-azepin-2-yl)thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(C2=NC=CC=CC2)s1
InChIInChI=1S/C12H11NOS/c1-9(14)11-6-7-12(15-11)10-5-3-2-4-8-13-10/h2-4,6-8H,5H2,1H3
InChIKeyBNAVEOWHTIHOIQ-UHFFFAOYSA-N
MW217.29 g/mol
LogP3.21
Rot. Bonds2

About 1-[5-(3H-azepin-2-yl)thiophen-2-yl]ethanone

1-[5-(3H-azepin-2-yl)thiophen-2-yl]ethanone (PubChem CID 142981197) has the molecular formula C12H11NOS and a molecular weight of 217.29 g/mol. Its IUPAC name is 1-[5-(3H-azepin-2-yl)thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(3H-azepin-2-yl)thiophen-2-yl]ethanone
PubChem CID142981197
Molecular FormulaC12H11NOS
Molecular Weight217.29 g/mol
Exact Mass217.06
IUPAC Name1-[5-(3H-azepin-2-yl)thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(C2=NC=CC=CC2)s1
InChIInChI=1S/C12H11NOS/c1-9(14)11-6-7-12(15-11)10-5-3-2-4-8-13-10/h2-4,6-8H,5H2,1H3
InChIKeyBNAVEOWHTIHOIQ-UHFFFAOYSA-N
XLogP3.21
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3H-azepin-2-yl)thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-(3H-azepin-2-yl)thiophen-2-yl]ethanone (CID 142981197) is 1-[5-(3H-azepin-2-yl)thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-(3H-azepin-2-yl)thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-(3H-azepin-2-yl)thiophen-2-yl]ethanone is CC(=O)c1ccc(C2=NC=CC=CC2)s1.
What is the InChIKey of 1-[5-(3H-azepin-2-yl)thiophen-2-yl]ethanone?
The InChIKey is BNAVEOWHTIHOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NOS/c1-9(14)11-6-7-12(15-11)10-5-3-2-4-8-13-10/h2-4,6-8H,5H2,1H3.
What are the key properties of 1-[5-(3H-azepin-2-yl)thiophen-2-yl]ethanone?
1-[5-(3H-azepin-2-yl)thiophen-2-yl]ethanone has a molecular weight of 217.29 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3H-azepin-2-yl)thiophen-2-yl]ethanone is sourced from PubChem (CID 142981197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).