4-[4-[[(3-methoxy-5-methylthiophene-2-carbonyl)amino]methyl]phenoxy]butanoic acid

C18H21NO5S — CID 119247225

IUPAC4-[4-[[(3-methoxy-5-methylthiophene-2-carbonyl)amino]methyl]phenoxy]butanoic acid
SMILESCOc1cc(C)sc1C(=O)NCc1ccc(OCCCC(=O)O)cc1
InChIInChI=1S/C18H21NO5S/c1-12-10-15(23-2)17(25-12)18(22)19-11-13-5-7-14(8-6-13)24-9-3-4-16(20)21/h5-8,10H,3-4,9,11H2,1-2H3,(H,19,22)(H,20,21)
InChIKeySQWGKBLCWKGZRS-UHFFFAOYSA-N
MW363.44 g/mol
LogP3.24
Rot. Bonds9

About 4-[4-[[(3-methoxy-5-methylthiophene-2-carbonyl)amino]methyl]phenoxy]butanoic acid

4-[4-[[(3-methoxy-5-methylthiophene-2-carbonyl)amino]methyl]phenoxy]butanoic acid (PubChem CID 119247225) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is 4-[4-[[(3-methoxy-5-methylthiophene-2-carbonyl)amino]methyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[[(3-methoxy-5-methylthiophene-2-carbonyl)amino]methyl]phenoxy]butanoic acid
PubChem CID119247225
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC Name4-[4-[[(3-methoxy-5-methylthiophene-2-carbonyl)amino]methyl]phenoxy]butanoic acid
SMILESCOc1cc(C)sc1C(=O)NCc1ccc(OCCCC(=O)O)cc1
InChIInChI=1S/C18H21NO5S/c1-12-10-15(23-2)17(25-12)18(22)19-11-13-5-7-14(8-6-13)24-9-3-4-16(20)21/h5-8,10H,3-4,9,11H2,1-2H3,(H,19,22)(H,20,21)
InChIKeySQWGKBLCWKGZRS-UHFFFAOYSA-N
XLogP3.24
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[4-[[(3-methoxy-5-methylthiophene-2-carbonyl)amino]methyl]phenoxy]butanoic acid with MolForge

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Related Compounds

4-[4-[[(4-methoxy-2-methylbenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119247006
4-[4-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247341
4-[4-[[(2,3-dimethoxybenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119247051
4-[4-[[(2,5-dimethylbenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119247315
4-[4-[[(5-methoxy-2-nitrobenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119247257
3-methoxy-5-methyl-N-[(4-morpholin-4-ylphenyl)methyl]thiophene-2-carboxamide
CID 166205855
4-[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]phenoxy]butanoic acid
CID 119246993
4-[4-[[(6-methyl-2-oxo-1H-pyridine-3-carbonyl)amino]methyl]phenoxy]butanoic acid
CID 119247079
4-[4-[[(2,3-dimethylbenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119246992
4-[4-[[[3-(methylcarbamoyl)benzoyl]amino]methyl]phenoxy]butanoic acid
CID 120527440
4-[4-[[[2-(2,5-dimethylphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247331
4-[4-[[[2-(4-ethylphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247424

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(3-methoxy-5-methylthiophene-2-carbonyl)amino]methyl]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[[(3-methoxy-5-methylthiophene-2-carbonyl)amino]methyl]phenoxy]butanoic acid (CID 119247225) is 4-[4-[[(3-methoxy-5-methylthiophene-2-carbonyl)amino]methyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[[(3-methoxy-5-methylthiophene-2-carbonyl)amino]methyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[[(3-methoxy-5-methylthiophene-2-carbonyl)amino]methyl]phenoxy]butanoic acid is COc1cc(C)sc1C(=O)NCc1ccc(OCCCC(=O)O)cc1.
What is the InChIKey of 4-[4-[[(3-methoxy-5-methylthiophene-2-carbonyl)amino]methyl]phenoxy]butanoic acid?
The InChIKey is SQWGKBLCWKGZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-12-10-15(23-2)17(25-12)18(22)19-11-13-5-7-14(8-6-13)24-9-3-4-16(20)21/h5-8,10H,3-4,9,11H2,1-2H3,(H,19,22)(H,20,21).
What are the key properties of 4-[4-[[(3-methoxy-5-methylthiophene-2-carbonyl)amino]methyl]phenoxy]butanoic acid?
4-[4-[[(3-methoxy-5-methylthiophene-2-carbonyl)amino]methyl]phenoxy]butanoic acid has a molecular weight of 363.44 g/mol, XLogP of 3.24, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(3-methoxy-5-methylthiophene-2-carbonyl)amino]methyl]phenoxy]butanoic acid is sourced from PubChem (CID 119247225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).