2-hydroxy-3-[octyl(thiophene-2-carbonyl)amino]benzoic acid

C20H25NO4S — CID 67784923

IUPAC2-hydroxy-3-[octyl(thiophene-2-carbonyl)amino]benzoic acid
SMILESCCCCCCCCN(C(=O)c1cccs1)c1cccc(C(=O)O)c1O
InChIInChI=1S/C20H25NO4S/c1-2-3-4-5-6-7-13-21(19(23)17-12-9-14-26-17)16-11-8-10-15(18(16)22)20(24)25/h8-12,14,22H,2-7,13H2,1H3,(H,24,25)
InChIKeyUKXCRUXZYOXUML-UHFFFAOYSA-N
MW375.49 g/mol
LogP5.16
Rot. Bonds10

About 2-hydroxy-3-[octyl(thiophene-2-carbonyl)amino]benzoic acid

2-hydroxy-3-[octyl(thiophene-2-carbonyl)amino]benzoic acid (PubChem CID 67784923) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is 2-hydroxy-3-[octyl(thiophene-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-3-[octyl(thiophene-2-carbonyl)amino]benzoic acid
PubChem CID67784923
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Name2-hydroxy-3-[octyl(thiophene-2-carbonyl)amino]benzoic acid
SMILESCCCCCCCCN(C(=O)c1cccs1)c1cccc(C(=O)O)c1O
InChIInChI=1S/C20H25NO4S/c1-2-3-4-5-6-7-13-21(19(23)17-12-9-14-26-17)16-11-8-10-15(18(16)22)20(24)25/h8-12,14,22H,2-7,13H2,1H3,(H,24,25)
InChIKeyUKXCRUXZYOXUML-UHFFFAOYSA-N
XLogP5.16
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.49
LogP ≤ 55.16
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

N-heptyl-N-octylthiophene-2-carboxamide
CID 532904
N-octyl-N-(thiophene-2-carbonyl)thiophene-2-carboxamide
CID 91704679
N-ethyl-N-hexadecylthiophene-2-carboxamide
CID 91704886
hexyl(thiophen-2-yl)carbamic acid
CID 174246843
2-methyl-3-[pentyl(thiophene-2-carbonyl)amino]propanoic acid
CID 82324480
1-carboxy-2-[nonyl(sulfinato)amino]benzene
CID 175271861
2-[methyl(octyl)amino]benzoic acid
CID 21437831
N-butylthiophene-2-carbohydrazide
CID 54350563
2-[(4-methoxyphenyl)methyl-(thiophene-2-carbonyl)amino]benzoic acid
CID 1034525
N-propyl-N-(thiophene-2-carbonyl)thiophene-2-carboxamide
CID 91704675
2-[butyl(carboxy)amino]benzoic acid
CID 69470205
3-decanoyl-2-hydroxybenzoic acid
CID 54281458

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[octyl(thiophene-2-carbonyl)amino]benzoic acid?
The IUPAC name of 2-hydroxy-3-[octyl(thiophene-2-carbonyl)amino]benzoic acid (CID 67784923) is 2-hydroxy-3-[octyl(thiophene-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-hydroxy-3-[octyl(thiophene-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-hydroxy-3-[octyl(thiophene-2-carbonyl)amino]benzoic acid is CCCCCCCCN(C(=O)c1cccs1)c1cccc(C(=O)O)c1O.
What is the InChIKey of 2-hydroxy-3-[octyl(thiophene-2-carbonyl)amino]benzoic acid?
The InChIKey is UKXCRUXZYOXUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-2-3-4-5-6-7-13-21(19(23)17-12-9-14-26-17)16-11-8-10-15(18(16)22)20(24)25/h8-12,14,22H,2-7,13H2,1H3,(H,24,25).
What are the key properties of 2-hydroxy-3-[octyl(thiophene-2-carbonyl)amino]benzoic acid?
2-hydroxy-3-[octyl(thiophene-2-carbonyl)amino]benzoic acid has a molecular weight of 375.49 g/mol, XLogP of 5.16, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[octyl(thiophene-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 67784923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).