4-[[[2-(5-methylthiophen-2-yl)acetyl]amino]methyl]oxane-4-carboxylic acid

C14H19NO4S — CID 120542368

IUPAC4-[[[2-(5-methylthiophen-2-yl)acetyl]amino]methyl]oxane-4-carboxylic acid
SMILESCc1ccc(CC(=O)NCC2(C(=O)O)CCOCC2)s1
InChIInChI=1S/C14H19NO4S/c1-10-2-3-11(20-10)8-12(16)15-9-14(13(17)18)4-6-19-7-5-14/h2-3H,4-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyATCZBZXZSODYNW-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.60
Rot. Bonds5

About 4-[[[2-(5-methylthiophen-2-yl)acetyl]amino]methyl]oxane-4-carboxylic acid

4-[[[2-(5-methylthiophen-2-yl)acetyl]amino]methyl]oxane-4-carboxylic acid (PubChem CID 120542368) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-[[[2-(5-methylthiophen-2-yl)acetyl]amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[[2-(5-methylthiophen-2-yl)acetyl]amino]methyl]oxane-4-carboxylic acid
PubChem CID120542368
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name4-[[[2-(5-methylthiophen-2-yl)acetyl]amino]methyl]oxane-4-carboxylic acid
SMILESCc1ccc(CC(=O)NCC2(C(=O)O)CCOCC2)s1
InChIInChI=1S/C14H19NO4S/c1-10-2-3-11(20-10)8-12(16)15-9-14(13(17)18)4-6-19-7-5-14/h2-3H,4-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyATCZBZXZSODYNW-UHFFFAOYSA-N
XLogP1.60
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(2-thiophen-3-ylacetyl)amino]methyl]oxane-4-carboxylic acid
CID 113309985
4-[[[2-(6-methyl-3-pyridinyl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120541563
4-[(propanoylamino)methyl]oxane-4-carboxylic acid
CID 115438294
4-[[[2-(3-fluorophenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 115438203
4-[[[2-(2,5-dimethoxyphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120690089
4-[[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120542026
4-[[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120543391
4-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120541531
4-[[(2-anilinoacetyl)amino]methyl]oxane-4-carboxylic acid
CID 115439975
1-[[(5-methylthiophene-2-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81362670
4-[[[2-[(4-tert-butylbenzoyl)amino]acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120541739
4-[[[2-(2,6-dimethylphenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120541823

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(5-methylthiophen-2-yl)acetyl]amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[[2-(5-methylthiophen-2-yl)acetyl]amino]methyl]oxane-4-carboxylic acid (CID 120542368) is 4-[[[2-(5-methylthiophen-2-yl)acetyl]amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[[2-(5-methylthiophen-2-yl)acetyl]amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[[2-(5-methylthiophen-2-yl)acetyl]amino]methyl]oxane-4-carboxylic acid is Cc1ccc(CC(=O)NCC2(C(=O)O)CCOCC2)s1.
What is the InChIKey of 4-[[[2-(5-methylthiophen-2-yl)acetyl]amino]methyl]oxane-4-carboxylic acid?
The InChIKey is ATCZBZXZSODYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-10-2-3-11(20-10)8-12(16)15-9-14(13(17)18)4-6-19-7-5-14/h2-3H,4-9H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-[[[2-(5-methylthiophen-2-yl)acetyl]amino]methyl]oxane-4-carboxylic acid?
4-[[[2-(5-methylthiophen-2-yl)acetyl]amino]methyl]oxane-4-carboxylic acid has a molecular weight of 297.38 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(5-methylthiophen-2-yl)acetyl]amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120542368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).