1-(azepan-1-yl)-2-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)ethanone

C15H21NO2S — CID 71933570

IUPAC1-(azepan-1-yl)-2-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)ethanone
SMILESO=C(CC1OCCc2ccsc21)N1CCCCCC1
InChIInChI=1S/C15H21NO2S/c17-14(16-7-3-1-2-4-8-16)11-13-15-12(5-9-18-13)6-10-19-15/h6,10,13H,1-5,7-9,11H2
InChIKeyWYKBOLFQUXXYJF-UHFFFAOYSA-N
MW279.40 g/mol
LogP3.15
Rot. Bonds2

About 1-(azepan-1-yl)-2-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)ethanone

1-(azepan-1-yl)-2-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)ethanone (PubChem CID 71933570) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)ethanone
PubChem CID71933570
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Name1-(azepan-1-yl)-2-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)ethanone
SMILESO=C(CC1OCCc2ccsc21)N1CCCCCC1
InChIInChI=1S/C15H21NO2S/c17-14(16-7-3-1-2-4-8-16)11-13-15-12(5-9-18-13)6-10-19-15/h6,10,13H,1-5,7-9,11H2
InChIKeyWYKBOLFQUXXYJF-UHFFFAOYSA-N
XLogP3.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)-1-[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]ethanone
CID 71926772
2-[(7S)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-1-[(3S)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]ethanone
CID 95297046
3-[2-[2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one
CID 97079103
2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-1-[(2R)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]ethanone
CID 95779275
[(7S)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]methanamine;2,2,2-trifluoroacetic acid
CID 146099067
N-[3-chloro-2-(propan-2-ylamino)phenyl]-2-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)acetamide
CID 102558788
tert-butyl N-[2-[[2-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)acetyl]amino]-2-methylpropyl]carbamate
CID 102556388
N-[5-(cyclopentylmethyl)-1,3,4-thiadiazol-2-yl]-2-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)acetamide
CID 102556412
2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-1-[(3S)-3-piperidin-1-ylpiperidin-1-yl]ethanone
CID 96551236
2-[(4S)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]-1-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 95740590
2-[(4R)-6,7-dihydro-4H-thieno[3,2-c]pyran-4-yl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 95277579
2-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)-N-(2-methoxyethyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 102554411

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)ethanone (CID 71933570) is 1-(azepan-1-yl)-2-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)ethanone is O=C(CC1OCCc2ccsc21)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)ethanone?
The InChIKey is WYKBOLFQUXXYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c17-14(16-7-3-1-2-4-8-16)11-13-15-12(5-9-18-13)6-10-19-15/h6,10,13H,1-5,7-9,11H2.
What are the key properties of 1-(azepan-1-yl)-2-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)ethanone?
1-(azepan-1-yl)-2-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)ethanone has a molecular weight of 279.40 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl)ethanone is sourced from PubChem (CID 71933570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).