4-[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]phenoxy]butanoic acid

C16H16ClNO4S — CID 119246993

IUPAC4-[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccc(CNC(=O)c2ccc(Cl)s2)cc1
InChIInChI=1S/C16H16ClNO4S/c17-14-8-7-13(23-14)16(21)18-10-11-3-5-12(6-4-11)22-9-1-2-15(19)20/h3-8H,1-2,9-10H2,(H,18,21)(H,19,20)
InChIKeyKSUYEKWJEFWOME-UHFFFAOYSA-N
MW353.83 g/mol
LogP3.58
Rot. Bonds8

About 4-[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]phenoxy]butanoic acid

4-[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]phenoxy]butanoic acid (PubChem CID 119246993) has the molecular formula C16H16ClNO4S and a molecular weight of 353.83 g/mol. Its IUPAC name is 4-[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]phenoxy]butanoic acid
PubChem CID119246993
Molecular FormulaC16H16ClNO4S
Molecular Weight353.83 g/mol
Exact Mass353.05
IUPAC Name4-[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccc(CNC(=O)c2ccc(Cl)s2)cc1
InChIInChI=1S/C16H16ClNO4S/c17-14-8-7-13(23-14)16(21)18-10-11-3-5-12(6-4-11)22-9-1-2-15(19)20/h3-8H,1-2,9-10H2,(H,18,21)(H,19,20)
InChIKeyKSUYEKWJEFWOME-UHFFFAOYSA-N
XLogP3.58
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(thiophene-2-carbonylamino)methyl]phenoxy]butanoic acid
CID 119247435
N-[(4-aminophenyl)methyl]-5-chlorothiophene-2-carboxamide
CID 62278190
N-[(4-bromophenyl)methyl]-5-chlorothiophene-2-carboxamide
CID 62276684
4-[4-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247341
4-[4-[[[2-(4-ethylphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247424
4-[4-[(2-ethylbutanoylamino)methyl]phenoxy]butanoic acid
CID 119247314
4-[4-[[(3-methoxy-5-methylthiophene-2-carbonyl)amino]methyl]phenoxy]butanoic acid
CID 119247225
4-[4-[[(2,5-dimethylbenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119247315
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-[[(4-methoxy-2-methylbenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119247006
4-[4-[[(6-methyl-2-oxo-1H-pyridine-3-carbonyl)amino]methyl]phenoxy]butanoic acid
CID 119247079

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]phenoxy]butanoic acid (CID 119246993) is 4-[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]phenoxy]butanoic acid is O=C(O)CCCOc1ccc(CNC(=O)c2ccc(Cl)s2)cc1.
What is the InChIKey of 4-[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]phenoxy]butanoic acid?
The InChIKey is KSUYEKWJEFWOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO4S/c17-14-8-7-13(23-14)16(21)18-10-11-3-5-12(6-4-11)22-9-1-2-15(19)20/h3-8H,1-2,9-10H2,(H,18,21)(H,19,20).
What are the key properties of 4-[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]phenoxy]butanoic acid?
4-[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]phenoxy]butanoic acid has a molecular weight of 353.83 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]phenoxy]butanoic acid is sourced from PubChem (CID 119246993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).