2-[3-(thiane-4-carbonylamino)phenoxy]acetic acid

C14H17NO4S — CID 120523516

IUPAC2-[3-(thiane-4-carbonylamino)phenoxy]acetic acid
SMILESO=C(O)COc1cccc(NC(=O)C2CCSCC2)c1
InChIInChI=1S/C14H17NO4S/c16-13(17)9-19-12-3-1-2-11(8-12)15-14(18)10-4-6-20-7-5-10/h1-3,8,10H,4-7,9H2,(H,15,18)(H,16,17)
InChIKeyINLFOHPQHGAFKO-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.23
Rot. Bonds5

About 2-[3-(thiane-4-carbonylamino)phenoxy]acetic acid

2-[3-(thiane-4-carbonylamino)phenoxy]acetic acid (PubChem CID 120523516) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-[3-(thiane-4-carbonylamino)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-(thiane-4-carbonylamino)phenoxy]acetic acid
PubChem CID120523516
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name2-[3-(thiane-4-carbonylamino)phenoxy]acetic acid
SMILESO=C(O)COc1cccc(NC(=O)C2CCSCC2)c1
InChIInChI=1S/C14H17NO4S/c16-13(17)9-19-12-3-1-2-11(8-12)15-14(18)10-4-6-20-7-5-10/h1-3,8,10H,4-7,9H2,(H,15,18)(H,16,17)
InChIKeyINLFOHPQHGAFKO-UHFFFAOYSA-N
XLogP2.23
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(thiane-4-carbonylamino)phenyl]thiane-4-carboxamide
CID 171577086
2-[3-[(1-benzoylpiperidine-4-carbonyl)amino]phenoxy]acetic acid
CID 119224819
2-[3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonylamino)phenoxy]acetic acid
CID 120523542
methyl 2-[3-(cyclopropanecarbonylamino)phenoxy]acetate
CID 47170141
2-[3-(phenylcarbamoylamino)phenoxy]acetic acid
CID 61057845
2-[3-(cyclohexylcarbamoylamino)phenoxy]acetic acid
CID 61057844
2-[3-(pyrrolidine-2-carbonylamino)phenoxy]acetic acid
CID 55243432
2-[3-[[(2S)-pyrrolidine-2-carbonyl]amino]phenoxy]acetic acid
CID 55243430
2-[2-[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]phenyl]acetic acid
CID 119218358
4-amino-N-[3-(2-amino-2-oxoethoxy)phenyl]cyclohexane-1-carboxamide
CID 60849251
1-[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]cyclopropane-1-carboxylic acid
CID 75445818
4-[[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120672572

Frequently Asked Questions

What is the IUPAC name of 2-[3-(thiane-4-carbonylamino)phenoxy]acetic acid?
The IUPAC name of 2-[3-(thiane-4-carbonylamino)phenoxy]acetic acid (CID 120523516) is 2-[3-(thiane-4-carbonylamino)phenoxy]acetic acid.
What is the SMILES notation for 2-[3-(thiane-4-carbonylamino)phenoxy]acetic acid?
The canonical SMILES for 2-[3-(thiane-4-carbonylamino)phenoxy]acetic acid is O=C(O)COc1cccc(NC(=O)C2CCSCC2)c1.
What is the InChIKey of 2-[3-(thiane-4-carbonylamino)phenoxy]acetic acid?
The InChIKey is INLFOHPQHGAFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c16-13(17)9-19-12-3-1-2-11(8-12)15-14(18)10-4-6-20-7-5-10/h1-3,8,10H,4-7,9H2,(H,15,18)(H,16,17).
What are the key properties of 2-[3-(thiane-4-carbonylamino)phenoxy]acetic acid?
2-[3-(thiane-4-carbonylamino)phenoxy]acetic acid has a molecular weight of 295.36 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(thiane-4-carbonylamino)phenoxy]acetic acid is sourced from PubChem (CID 120523516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).