4-[4-[(thiophene-2-carbonylamino)methyl]phenoxy]butanoic acid

C16H17NO4S — CID 119247435

IUPAC4-[4-[(thiophene-2-carbonylamino)methyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccc(CNC(=O)c2cccs2)cc1
InChIInChI=1S/C16H17NO4S/c18-15(19)4-1-9-21-13-7-5-12(6-8-13)11-17-16(20)14-3-2-10-22-14/h2-3,5-8,10H,1,4,9,11H2,(H,17,20)(H,18,19)
InChIKeyUXAXSYCGIJHDBM-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.92
Rot. Bonds8

About 4-[4-[(thiophene-2-carbonylamino)methyl]phenoxy]butanoic acid

4-[4-[(thiophene-2-carbonylamino)methyl]phenoxy]butanoic acid (PubChem CID 119247435) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is 4-[4-[(thiophene-2-carbonylamino)methyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[(thiophene-2-carbonylamino)methyl]phenoxy]butanoic acid
PubChem CID119247435
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name4-[4-[(thiophene-2-carbonylamino)methyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccc(CNC(=O)c2cccs2)cc1
InChIInChI=1S/C16H17NO4S/c18-15(19)4-1-9-21-13-7-5-12(6-8-13)11-17-16(20)14-3-2-10-22-14/h2-3,5-8,10H,1,4,9,11H2,(H,17,20)(H,18,19)
InChIKeyUXAXSYCGIJHDBM-UHFFFAOYSA-N
XLogP2.92
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.92
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-[[(5-chlorothiophene-2-carbonyl)amino]methyl]phenoxy]butanoic acid
CID 119246993
N-benzylthiophene-2-carboxamide
CID 574227
4-(thiophene-2-carbonylamino)butanoic acid
CID 3149370
N-[[4-[2-(4-chlorophenoxy)ethyl-methylcarbamoyl]phenyl]methyl]thiophene-2-carboxamide
CID 55758053
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-ethylbutanoylamino)methyl]phenoxy]butanoic acid
CID 119247314
4-[4-[[[2-(4-ethylphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247424
4-[4-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247341
4-[4-[[(2-ethoxypyridine-3-carbonyl)amino]methyl]phenoxy]butanoic acid
CID 119247313
N-(3-pyridin-4-yloxypropyl)thiophene-2-carboxamide
CID 15231495
4-phenoxy-1-thiophen-2-ylbutan-1-one
CID 43793631

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(thiophene-2-carbonylamino)methyl]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[(thiophene-2-carbonylamino)methyl]phenoxy]butanoic acid (CID 119247435) is 4-[4-[(thiophene-2-carbonylamino)methyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[(thiophene-2-carbonylamino)methyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[(thiophene-2-carbonylamino)methyl]phenoxy]butanoic acid is O=C(O)CCCOc1ccc(CNC(=O)c2cccs2)cc1.
What is the InChIKey of 4-[4-[(thiophene-2-carbonylamino)methyl]phenoxy]butanoic acid?
The InChIKey is UXAXSYCGIJHDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c18-15(19)4-1-9-21-13-7-5-12(6-8-13)11-17-16(20)14-3-2-10-22-14/h2-3,5-8,10H,1,4,9,11H2,(H,17,20)(H,18,19).
What are the key properties of 4-[4-[(thiophene-2-carbonylamino)methyl]phenoxy]butanoic acid?
4-[4-[(thiophene-2-carbonylamino)methyl]phenoxy]butanoic acid has a molecular weight of 319.38 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(thiophene-2-carbonylamino)methyl]phenoxy]butanoic acid is sourced from PubChem (CID 119247435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).