4-[3-(4-hydroxybutylcarbamoyl)phenyl]thiophene-2-carboxylic acid

C16H17NO4S — CID 169418113

IUPAC4-[3-(4-hydroxybutylcarbamoyl)phenyl]thiophene-2-carboxylic acid
SMILESO=C(NCCCCO)c1cccc(-c2csc(C(=O)O)c2)c1
InChIInChI=1S/C16H17NO4S/c18-7-2-1-6-17-15(19)12-5-3-4-11(8-12)13-9-14(16(20)21)22-10-13/h3-5,8-10,18H,1-2,6-7H2,(H,17,19)(H,20,21)
InChIKeyZXEVIBNJXPHBED-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.62
Rot. Bonds7

About 4-[3-(4-hydroxybutylcarbamoyl)phenyl]thiophene-2-carboxylic acid

4-[3-(4-hydroxybutylcarbamoyl)phenyl]thiophene-2-carboxylic acid (PubChem CID 169418113) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is 4-[3-(4-hydroxybutylcarbamoyl)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-(4-hydroxybutylcarbamoyl)phenyl]thiophene-2-carboxylic acid
PubChem CID169418113
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name4-[3-(4-hydroxybutylcarbamoyl)phenyl]thiophene-2-carboxylic acid
SMILESO=C(NCCCCO)c1cccc(-c2csc(C(=O)O)c2)c1
InChIInChI=1S/C16H17NO4S/c18-7-2-1-6-17-15(19)12-5-3-4-11(8-12)13-9-14(16(20)21)22-10-13/h3-5,8-10,18H,1-2,6-7H2,(H,17,19)(H,20,21)
InChIKeyZXEVIBNJXPHBED-UHFFFAOYSA-N
XLogP2.62
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(6-hydroxyhexylcarbamoyl)benzoate
CID 108799701
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3-acetamido-N-(4-hydroxybutyl)benzamide
CID 106843063
N-(5-hydroxypentyl)-3-(2-hydroxypropan-2-yl)benzamide
CID 110486103
N-(4-hydroxybutyl)-2-pyridin-2-ylpyridine-4-carboxamide
CID 10149325
N-[6-(5-hydroxypentylamino)-6-oxohexyl]benzamide
CID 110839273
benzoic acid;N-(2-hydroxyethyl)benzamide
CID 68510330
N-(2-methylsulfanylethyl)-3-phenylbenzamide
CID 67213717
N-(4-hydroxybutyl)-3-(2-methylpropoxy)benzamide
CID 106842963
N-butyl-3-(4-hydroxybutyl)benzamide
CID 54320849
3-chloro-N-(2-hydroxyethyl)benzamide
CID 2181761

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-hydroxybutylcarbamoyl)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[3-(4-hydroxybutylcarbamoyl)phenyl]thiophene-2-carboxylic acid (CID 169418113) is 4-[3-(4-hydroxybutylcarbamoyl)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[3-(4-hydroxybutylcarbamoyl)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[3-(4-hydroxybutylcarbamoyl)phenyl]thiophene-2-carboxylic acid is O=C(NCCCCO)c1cccc(-c2csc(C(=O)O)c2)c1.
What is the InChIKey of 4-[3-(4-hydroxybutylcarbamoyl)phenyl]thiophene-2-carboxylic acid?
The InChIKey is ZXEVIBNJXPHBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c18-7-2-1-6-17-15(19)12-5-3-4-11(8-12)13-9-14(16(20)21)22-10-13/h3-5,8-10,18H,1-2,6-7H2,(H,17,19)(H,20,21).
What are the key properties of 4-[3-(4-hydroxybutylcarbamoyl)phenyl]thiophene-2-carboxylic acid?
4-[3-(4-hydroxybutylcarbamoyl)phenyl]thiophene-2-carboxylic acid has a molecular weight of 319.38 g/mol, XLogP of 2.62, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-hydroxybutylcarbamoyl)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 169418113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).