2-(5-acetylthiophen-3-yl)-1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone

C17H23NO4S — CID 97188468

IUPAC2-(5-acetylthiophen-3-yl)-1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
SMILESCC(=O)c1cc(CC(=O)N2CCC3(CC2)OCCC[C@@H]3O)cs1
InChIInChI=1S/C17H23NO4S/c1-12(19)14-9-13(11-23-14)10-16(21)18-6-4-17(5-7-18)15(20)3-2-8-22-17/h9,11,15,20H,2-8,10H2,1H3/t15-/m0/s1
InChIKeyDFWHQVGPYQECET-HNNXBMFYSA-N
MW337.44 g/mol
LogP2.03
Rot. Bonds3

About 2-(5-acetylthiophen-3-yl)-1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone

2-(5-acetylthiophen-3-yl)-1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone (PubChem CID 97188468) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is 2-(5-acetylthiophen-3-yl)-1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone.

Molecular Properties

Compound Name2-(5-acetylthiophen-3-yl)-1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
PubChem CID97188468
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Name2-(5-acetylthiophen-3-yl)-1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
SMILESCC(=O)c1cc(CC(=O)N2CCC3(CC2)OCCC[C@@H]3O)cs1
InChIInChI=1S/C17H23NO4S/c1-12(19)14-9-13(11-23-14)10-16(21)18-6-4-17(5-7-18)15(20)3-2-8-22-17/h9,11,15,20H,2-8,10H2,1H3/t15-/m0/s1
InChIKeyDFWHQVGPYQECET-HNNXBMFYSA-N
XLogP2.03
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 124959970
1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-methoxyphenyl)ethanone
CID 125024152
1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-methoxyphenyl)ethanone
CID 125024153
1-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-2-naphthalen-2-ylethanone
CID 110156877
2-(4-fluoro-2-methylphenyl)-1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
CID 124998798
9-[2-(5-acetylthiophen-3-yl)acetyl]-4-hydroxy-2-methyl-2,9-diazaspiro[5.5]undecan-1-one
CID 171910779
2-(5-acetylthiophen-3-yl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)ethanone
CID 74247158
2-cyclopropyl-1-(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)ethanone
CID 110159211
(5S)-2-[2-(5-acetylthiophen-3-yl)acetyl]-7-propan-2-yl-2,7-diazaspiro[4.5]decan-6-one
CID 97125043
8-[2-(5-acetylthiophen-3-yl)acetyl]-3-(pyrrolidin-1-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
CID 172912421
1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 124963134
1-[1-[2-(5-acetylthiophen-3-yl)acetyl]piperidin-3-yl]-2-phenylethanone
CID 70780899

Frequently Asked Questions

What is the IUPAC name of 2-(5-acetylthiophen-3-yl)-1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone?
The IUPAC name of 2-(5-acetylthiophen-3-yl)-1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone (CID 97188468) is 2-(5-acetylthiophen-3-yl)-1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone.
What is the SMILES notation for 2-(5-acetylthiophen-3-yl)-1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone?
The canonical SMILES for 2-(5-acetylthiophen-3-yl)-1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone is CC(=O)c1cc(CC(=O)N2CCC3(CC2)OCCC[C@@H]3O)cs1.
What is the InChIKey of 2-(5-acetylthiophen-3-yl)-1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone?
The InChIKey is DFWHQVGPYQECET-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-12(19)14-9-13(11-23-14)10-16(21)18-6-4-17(5-7-18)15(20)3-2-8-22-17/h9,11,15,20H,2-8,10H2,1H3/t15-/m0/s1.
What are the key properties of 2-(5-acetylthiophen-3-yl)-1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone?
2-(5-acetylthiophen-3-yl)-1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone has a molecular weight of 337.44 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-acetylthiophen-3-yl)-1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone is sourced from PubChem (CID 97188468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).