2-hydroxy-3-[2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]ethyl]benzoic acid

C17H17NO5S — CID 91554363

IUPAC2-hydroxy-3-[2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]ethyl]benzoic acid
SMILESO=C(CCC(=O)c1cccs1)NCCc1cccc(C(=O)O)c1O
InChIInChI=1S/C17H17NO5S/c19-13(14-5-2-10-24-14)6-7-15(20)18-9-8-11-3-1-4-12(16(11)21)17(22)23/h1-5,10,21H,6-9H2,(H,18,20)(H,22,23)
InChIKeyZXHRLFNEUGNUGY-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.47
Rot. Bonds8

About 2-hydroxy-3-[2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]ethyl]benzoic acid

2-hydroxy-3-[2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]ethyl]benzoic acid (PubChem CID 91554363) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is 2-hydroxy-3-[2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-3-[2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]ethyl]benzoic acid
PubChem CID91554363
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Name2-hydroxy-3-[2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]ethyl]benzoic acid
SMILESO=C(CCC(=O)c1cccs1)NCCc1cccc(C(=O)O)c1O
InChIInChI=1S/C17H17NO5S/c19-13(14-5-2-10-24-14)6-7-15(20)18-9-8-11-3-1-4-12(16(11)21)17(22)23/h1-5,10,21H,6-9H2,(H,18,20)(H,22,23)
InChIKeyZXHRLFNEUGNUGY-UHFFFAOYSA-N
XLogP2.47
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-aminopropyl)-4-oxo-4-thiophen-2-ylbutanamide
CID 108796400
N-[(2-methylphenyl)methyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 9104484
4-oxo-4-thiophen-2-yl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]butanamide
CID 26594248
methyl 4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]butanoate
CID 108807722
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 40678703
2-hydroxy-4-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]benzoic acid
CID 108807708
[2-oxo-2-[2-[[2-(4-oxo-4-thiophen-2-ylbutanoyl)oxyacetyl]amino]ethylamino]ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 16540287
N-[3-[2-(N-methylanilino)ethylamino]-3-oxopropyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 24655114
N-[[2-(ethoxymethyl)phenyl]methyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 43062586
N-[2-(1-adamantyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 26878730
N-[3-[[2-(3,4-difluorophenyl)acetyl]amino]propyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 167750645
4-(2-chlorophenyl)-N-[2-(2-hydroxyphenyl)ethyl]-4-oxobutanamide
CID 110614901

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]ethyl]benzoic acid?
The IUPAC name of 2-hydroxy-3-[2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]ethyl]benzoic acid (CID 91554363) is 2-hydroxy-3-[2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-3-[2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]ethyl]benzoic acid?
The canonical SMILES for 2-hydroxy-3-[2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]ethyl]benzoic acid is O=C(CCC(=O)c1cccs1)NCCc1cccc(C(=O)O)c1O.
What is the InChIKey of 2-hydroxy-3-[2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]ethyl]benzoic acid?
The InChIKey is ZXHRLFNEUGNUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5S/c19-13(14-5-2-10-24-14)6-7-15(20)18-9-8-11-3-1-4-12(16(11)21)17(22)23/h1-5,10,21H,6-9H2,(H,18,20)(H,22,23).
What are the key properties of 2-hydroxy-3-[2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]ethyl]benzoic acid?
2-hydroxy-3-[2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]ethyl]benzoic acid has a molecular weight of 347.39 g/mol, XLogP of 2.47, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[2-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 91554363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).