3-[2-(oxan-4-ylamino)-2-oxoethoxy]thiophene-2-carboxylic acid

C12H15NO5S — CID 63336144

IUPAC3-[2-(oxan-4-ylamino)-2-oxoethoxy]thiophene-2-carboxylic acid
SMILESO=C(COc1ccsc1C(=O)O)NC1CCOCC1
InChIInChI=1S/C12H15NO5S/c14-10(13-8-1-4-17-5-2-8)7-18-9-3-6-19-11(9)12(15)16/h3,6,8H,1-2,4-5,7H2,(H,13,14)(H,15,16)
InChIKeyZLIBQIXZFYVWIW-UHFFFAOYSA-N
MW285.32 g/mol
LogP1.12
Rot. Bonds5

About 3-[2-(oxan-4-ylamino)-2-oxoethoxy]thiophene-2-carboxylic acid

3-[2-(oxan-4-ylamino)-2-oxoethoxy]thiophene-2-carboxylic acid (PubChem CID 63336144) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is 3-[2-(oxan-4-ylamino)-2-oxoethoxy]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(oxan-4-ylamino)-2-oxoethoxy]thiophene-2-carboxylic acid
PubChem CID63336144
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name3-[2-(oxan-4-ylamino)-2-oxoethoxy]thiophene-2-carboxylic acid
SMILESO=C(COc1ccsc1C(=O)O)NC1CCOCC1
InChIInChI=1S/C12H15NO5S/c14-10(13-8-1-4-17-5-2-8)7-18-9-3-6-19-11(9)12(15)16/h3,6,8H,1-2,4-5,7H2,(H,13,14)(H,15,16)
InChIKeyZLIBQIXZFYVWIW-UHFFFAOYSA-N
XLogP1.12
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(cyclopropylamino)-2-oxoethoxy]thiophene-2-carboxylic acid
CID 63338308
3-[2-(cycloheptylamino)-2-oxoethoxy]thiophene-2-carboxylic acid
CID 63336579
3-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]thiophene-2-carboxylic acid
CID 63336180
3-[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethoxy]thiophene-2-carboxylic acid
CID 63338225
[2-(oxan-4-ylamino)-2-oxoethyl] 3-aminothiophene-2-carboxylate
CID 63099562
N-(oxan-4-yl)-2-phenoxyacetamide
CID 61062946
5-iodo-2-[2-(oxan-4-ylamino)-2-oxoethoxy]benzoic acid
CID 82991129
2-(2-amino-3-hydroxyphenoxy)-N-(oxan-4-yl)acetamide
CID 114764389
2-(4-hydroxyphenoxy)-N-(oxan-4-yl)acetamide
CID 55182267
3-[2-(2,6-dichloroanilino)-2-oxoethoxy]thiophene-2-carboxylic acid
CID 63336577
N-cycloheptyl-2-[2-(oxan-4-ylamino)phenoxy]acetamide
CID 136556780
2-[2-(hydroxymethyl)-4-methylphenoxy]-N-(oxan-4-yl)acetamide
CID 63325624

Frequently Asked Questions

What is the IUPAC name of 3-[2-(oxan-4-ylamino)-2-oxoethoxy]thiophene-2-carboxylic acid?
The IUPAC name of 3-[2-(oxan-4-ylamino)-2-oxoethoxy]thiophene-2-carboxylic acid (CID 63336144) is 3-[2-(oxan-4-ylamino)-2-oxoethoxy]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[2-(oxan-4-ylamino)-2-oxoethoxy]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[2-(oxan-4-ylamino)-2-oxoethoxy]thiophene-2-carboxylic acid is O=C(COc1ccsc1C(=O)O)NC1CCOCC1.
What is the InChIKey of 3-[2-(oxan-4-ylamino)-2-oxoethoxy]thiophene-2-carboxylic acid?
The InChIKey is ZLIBQIXZFYVWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c14-10(13-8-1-4-17-5-2-8)7-18-9-3-6-19-11(9)12(15)16/h3,6,8H,1-2,4-5,7H2,(H,13,14)(H,15,16).
What are the key properties of 3-[2-(oxan-4-ylamino)-2-oxoethoxy]thiophene-2-carboxylic acid?
3-[2-(oxan-4-ylamino)-2-oxoethoxy]thiophene-2-carboxylic acid has a molecular weight of 285.32 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(oxan-4-ylamino)-2-oxoethoxy]thiophene-2-carboxylic acid is sourced from PubChem (CID 63336144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).