2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1-thiophen-2-ylethanone

C15H22N2OS — CID 81198916

IUPAC2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1-thiophen-2-ylethanone
SMILESCN1CCCC2CN(CC(=O)c3cccs3)CCC21
InChIInChI=1S/C15H22N2OS/c1-16-7-2-4-12-10-17(8-6-13(12)16)11-14(18)15-5-3-9-19-15/h3,5,9,12-13H,2,4,6-8,10-11H2,1H3
InChIKeyVPCVCTFVXQVMIT-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.35
Rot. Bonds3

About 2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1-thiophen-2-ylethanone

2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1-thiophen-2-ylethanone (PubChem CID 81198916) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1-thiophen-2-ylethanone
PubChem CID81198916
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1-thiophen-2-ylethanone
SMILESCN1CCCC2CN(CC(=O)c3cccs3)CCC21
InChIInChI=1S/C15H22N2OS/c1-16-7-2-4-12-10-17(8-6-13(12)16)11-14(18)15-5-3-9-19-15/h3,5,9,12-13H,2,4,6-8,10-11H2,1H3
InChIKeyVPCVCTFVXQVMIT-UHFFFAOYSA-N
XLogP2.35
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1-thiophen-2-ylethanone?
The IUPAC name of 2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1-thiophen-2-ylethanone (CID 81198916) is 2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1-thiophen-2-ylethanone.
What is the SMILES notation for 2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1-thiophen-2-ylethanone?
The canonical SMILES for 2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1-thiophen-2-ylethanone is CN1CCCC2CN(CC(=O)c3cccs3)CCC21.
What is the InChIKey of 2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1-thiophen-2-ylethanone?
The InChIKey is VPCVCTFVXQVMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-16-7-2-4-12-10-17(8-6-13(12)16)11-14(18)15-5-3-9-19-15/h3,5,9,12-13H,2,4,6-8,10-11H2,1H3.
What are the key properties of 2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1-thiophen-2-ylethanone?
2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1-thiophen-2-ylethanone has a molecular weight of 278.42 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-1-thiophen-2-ylethanone is sourced from PubChem (CID 81198916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).