1-[2-(azepane-1-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one

C17H24N2O2S — CID 53158874

IUPAC1-[2-(azepane-1-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
SMILESCCC(=O)N1CCc2sc(C(=O)N3CCCCCC3)cc2C1
InChIInChI=1S/C17H24N2O2S/c1-2-16(20)19-10-7-14-13(12-19)11-15(22-14)17(21)18-8-5-3-4-6-9-18/h11H,2-10,12H2,1H3
InChIKeyLUBWWEJLDWBZLS-UHFFFAOYSA-N
MW320.46 g/mol
LogP3.06
Rot. Bonds2

About 1-[2-(azepane-1-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one

1-[2-(azepane-1-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one (PubChem CID 53158874) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is 1-[2-(azepane-1-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[2-(azepane-1-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
PubChem CID53158874
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Name1-[2-(azepane-1-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one
SMILESCCC(=O)N1CCc2sc(C(=O)N3CCCCCC3)cc2C1
InChIInChI=1S/C17H24N2O2S/c1-2-16(20)19-10-7-14-13(12-19)11-15(22-14)17(21)18-8-5-3-4-6-9-18/h11H,2-10,12H2,1H3
InChIKeyLUBWWEJLDWBZLS-UHFFFAOYSA-N
XLogP3.06
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepane-1-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?
The IUPAC name of 1-[2-(azepane-1-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one (CID 53158874) is 1-[2-(azepane-1-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one.
What is the SMILES notation for 1-[2-(azepane-1-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?
The canonical SMILES for 1-[2-(azepane-1-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one is CCC(=O)N1CCc2sc(C(=O)N3CCCCCC3)cc2C1.
What is the InChIKey of 1-[2-(azepane-1-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?
The InChIKey is LUBWWEJLDWBZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-2-16(20)19-10-7-14-13(12-19)11-15(22-14)17(21)18-8-5-3-4-6-9-18/h11H,2-10,12H2,1H3.
What are the key properties of 1-[2-(azepane-1-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one?
1-[2-(azepane-1-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one has a molecular weight of 320.46 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepane-1-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]propan-1-one is sourced from PubChem (CID 53158874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).