1-(3-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-thiophen-2-ylethanone

C12H15NOS — CID 175807759

IUPAC1-(3-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-thiophen-2-ylethanone
SMILESCC1C=CCN(C(=O)Cc2cccs2)C1
InChIInChI=1S/C12H15NOS/c1-10-4-2-6-13(9-10)12(14)8-11-5-3-7-15-11/h2-5,7,10H,6,8-9H2,1H3
InChIKeyIOPWXMPTVMPXNL-UHFFFAOYSA-N
MW221.32 g/mol
LogP2.33
Rot. Bonds2

About 1-(3-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-thiophen-2-ylethanone

1-(3-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-thiophen-2-ylethanone (PubChem CID 175807759) has the molecular formula C12H15NOS and a molecular weight of 221.32 g/mol. Its IUPAC name is 1-(3-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-(3-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-thiophen-2-ylethanone
PubChem CID175807759
Molecular FormulaC12H15NOS
Molecular Weight221.32 g/mol
Exact Mass221.09
IUPAC Name1-(3-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-thiophen-2-ylethanone
SMILESCC1C=CCN(C(=O)Cc2cccs2)C1
InChIInChI=1S/C12H15NOS/c1-10-4-2-6-13(9-10)12(14)8-11-5-3-7-15-11/h2-5,7,10H,6,8-9H2,1H3
InChIKeyIOPWXMPTVMPXNL-UHFFFAOYSA-N
XLogP2.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-thiophen-2-ylethanone?
The IUPAC name of 1-(3-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-thiophen-2-ylethanone (CID 175807759) is 1-(3-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-(3-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-thiophen-2-ylethanone?
The canonical SMILES for 1-(3-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-thiophen-2-ylethanone is CC1C=CCN(C(=O)Cc2cccs2)C1.
What is the InChIKey of 1-(3-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-thiophen-2-ylethanone?
The InChIKey is IOPWXMPTVMPXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c1-10-4-2-6-13(9-10)12(14)8-11-5-3-7-15-11/h2-5,7,10H,6,8-9H2,1H3.
What are the key properties of 1-(3-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-thiophen-2-ylethanone?
1-(3-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-thiophen-2-ylethanone has a molecular weight of 221.32 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-thiophen-2-ylethanone is sourced from PubChem (CID 175807759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).