5-methyl-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]benzoic acid

C15H15NO4S — CID 60652928

IUPAC5-methyl-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]benzoic acid
SMILESCc1ccc(OCC(=O)NCc2cccs2)c(C(=O)O)c1
InChIInChI=1S/C15H15NO4S/c1-10-4-5-13(12(7-10)15(18)19)20-9-14(17)16-8-11-3-2-6-21-11/h2-7H,8-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyNCJJKQZYWQLPQF-UHFFFAOYSA-N
MW305.35 g/mol
LogP2.45
Rot. Bonds6

About 5-methyl-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]benzoic acid

5-methyl-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]benzoic acid (PubChem CID 60652928) has the molecular formula C15H15NO4S and a molecular weight of 305.35 g/mol. Its IUPAC name is 5-methyl-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]benzoic acid.

Molecular Properties

Compound Name5-methyl-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]benzoic acid
PubChem CID60652928
Molecular FormulaC15H15NO4S
Molecular Weight305.35 g/mol
Exact Mass305.07
IUPAC Name5-methyl-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]benzoic acid
SMILESCc1ccc(OCC(=O)NCc2cccs2)c(C(=O)O)c1
InChIInChI=1S/C15H15NO4S/c1-10-4-5-13(12(7-10)15(18)19)20-9-14(17)16-8-11-3-2-6-21-11/h2-7H,8-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyNCJJKQZYWQLPQF-UHFFFAOYSA-N
XLogP2.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-2-(2-thiophen-2-ylethoxy)benzoic acid
CID 55220019
methyl 2-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]benzoate
CID 7894213
5-methyl-2-[2-(2-methylpropylamino)-2-oxoethoxy]benzoic acid
CID 45304092
2-(2-formylphenoxy)-N-(thiophen-2-ylmethyl)acetamide
CID 7762764
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 24979227
N-(2-methylphenyl)-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]naphthalene-2-carboxamide
CID 17453522
2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]thiophene-3-carboxylic acid
CID 43357394
2-[3,5-bis(trifluoromethyl)phenoxy]-N-(thiophen-2-ylmethyl)acetamide
CID 2110784
2-(4-chloro-2-cyclohexylphenoxy)-N-(thiophen-2-ylmethyl)acetamide
CID 2117470
3,3-dimethyl-N-(thiophen-2-ylmethyl)butanamide
CID 1246126
2-[2-(benzylamino)-2-oxoethoxy]-5-chlorobenzoic acid
CID 45417869
2-(4-cyanophenoxy)-N-(thiophen-2-ylmethyl)acetamide
CID 2520951

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]benzoic acid?
The IUPAC name of 5-methyl-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]benzoic acid (CID 60652928) is 5-methyl-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]benzoic acid.
What is the SMILES notation for 5-methyl-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]benzoic acid?
The canonical SMILES for 5-methyl-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]benzoic acid is Cc1ccc(OCC(=O)NCc2cccs2)c(C(=O)O)c1.
What is the InChIKey of 5-methyl-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]benzoic acid?
The InChIKey is NCJJKQZYWQLPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S/c1-10-4-5-13(12(7-10)15(18)19)20-9-14(17)16-8-11-3-2-6-21-11/h2-7H,8-9H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 5-methyl-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]benzoic acid?
5-methyl-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]benzoic acid has a molecular weight of 305.35 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[2-oxo-2-(thiophen-2-ylmethylamino)ethoxy]benzoic acid is sourced from PubChem (CID 60652928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).