1-[4-[[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]thiophen-2-yl]ethanone

C13H19NO3S — CID 70766027

IUPAC1-[4-[[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(CN2CCOCC(CO)C2)cs1
InChIInChI=1S/C13H19NO3S/c1-10(16)13-4-11(9-18-13)5-14-2-3-17-8-12(6-14)7-15/h4,9,12,15H,2-3,5-8H2,1H3
InChIKeyGFAOSCCTCBAMOS-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.39
Rot. Bonds4

About 1-[4-[[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]thiophen-2-yl]ethanone

1-[4-[[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]thiophen-2-yl]ethanone (PubChem CID 70766027) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 1-[4-[[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]thiophen-2-yl]ethanone
PubChem CID70766027
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name1-[4-[[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(CN2CCOCC(CO)C2)cs1
InChIInChI=1S/C13H19NO3S/c1-10(16)13-4-11(9-18-13)5-14-2-3-17-8-12(6-14)7-15/h4,9,12,15H,2-3,5-8H2,1H3
InChIKeyGFAOSCCTCBAMOS-UHFFFAOYSA-N
XLogP1.39
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[4-[[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]thiophen-2-yl]ethanone (CID 70766027) is 1-[4-[[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[4-[[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[4-[[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]thiophen-2-yl]ethanone is CC(=O)c1cc(CN2CCOCC(CO)C2)cs1.
What is the InChIKey of 1-[4-[[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]thiophen-2-yl]ethanone?
The InChIKey is GFAOSCCTCBAMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-10(16)13-4-11(9-18-13)5-14-2-3-17-8-12(6-14)7-15/h4,9,12,15H,2-3,5-8H2,1H3.
What are the key properties of 1-[4-[[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]thiophen-2-yl]ethanone?
1-[4-[[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]thiophen-2-yl]ethanone has a molecular weight of 269.37 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 70766027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).