5-hydroxy-2-(thiolan-3-ylmethylcarbamoylamino)benzoic acid

C13H16N2O4S — CID 107297476

IUPAC5-hydroxy-2-(thiolan-3-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCC1CCSC1)Nc1ccc(O)cc1C(=O)O
InChIInChI=1S/C13H16N2O4S/c16-9-1-2-11(10(5-9)12(17)18)15-13(19)14-6-8-3-4-20-7-8/h1-2,5,8,16H,3-4,6-7H2,(H,17,18)(H2,14,15,19)
InChIKeyUAXQFUPMOYYDDS-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.97
Rot. Bonds4

About 5-hydroxy-2-(thiolan-3-ylmethylcarbamoylamino)benzoic acid

5-hydroxy-2-(thiolan-3-ylmethylcarbamoylamino)benzoic acid (PubChem CID 107297476) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 5-hydroxy-2-(thiolan-3-ylmethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name5-hydroxy-2-(thiolan-3-ylmethylcarbamoylamino)benzoic acid
PubChem CID107297476
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name5-hydroxy-2-(thiolan-3-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCC1CCSC1)Nc1ccc(O)cc1C(=O)O
InChIInChI=1S/C13H16N2O4S/c16-9-1-2-11(10(5-9)12(17)18)15-13(19)14-6-8-3-4-20-7-8/h1-2,5,8,16H,3-4,6-7H2,(H,17,18)(H2,14,15,19)
InChIKeyUAXQFUPMOYYDDS-UHFFFAOYSA-N
XLogP1.97
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-(thiolan-3-ylmethylcarbamoylamino)benzoic acid
CID 107297502
2-(cyclopropylmethylcarbamoylamino)-5-methoxybenzoic acid
CID 113305078
5-chloro-2-(cyclopropylmethylcarbamoylamino)benzoic acid
CID 61182658
5-bromo-2-(thiolan-3-ylmethylamino)benzoic acid
CID 107298307
2-(1-cyclopropylethylcarbamoylamino)-5-hydroxybenzoic acid
CID 61405929
2-(2-cyclopropylpropanoylamino)-5-hydroxybenzoic acid
CID 83146824
2-(cyclobutylcarbamoylamino)-5-hydroxybenzoic acid
CID 62416782
5-fluoro-2-[(3-methylcyclopentyl)methylcarbamoylamino]benzoic acid
CID 107414704
(E)-3-[4-(thiolan-3-ylmethylcarbamoylamino)phenyl]prop-2-enoic acid
CID 107297397
1-[4-(1-hydroxyethyl)phenyl]-3-(thiolan-3-ylmethyl)urea
CID 107298006
2-[(4-amino-4-oxobutyl)carbamoylamino]-5-hydroxybenzoic acid
CID 61406098
2-[2-(dimethylamino)ethylcarbamoylamino]-5-hydroxybenzoic acid
CID 61405753

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-(thiolan-3-ylmethylcarbamoylamino)benzoic acid?
The IUPAC name of 5-hydroxy-2-(thiolan-3-ylmethylcarbamoylamino)benzoic acid (CID 107297476) is 5-hydroxy-2-(thiolan-3-ylmethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 5-hydroxy-2-(thiolan-3-ylmethylcarbamoylamino)benzoic acid?
The canonical SMILES for 5-hydroxy-2-(thiolan-3-ylmethylcarbamoylamino)benzoic acid is O=C(NCC1CCSC1)Nc1ccc(O)cc1C(=O)O.
What is the InChIKey of 5-hydroxy-2-(thiolan-3-ylmethylcarbamoylamino)benzoic acid?
The InChIKey is UAXQFUPMOYYDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c16-9-1-2-11(10(5-9)12(17)18)15-13(19)14-6-8-3-4-20-7-8/h1-2,5,8,16H,3-4,6-7H2,(H,17,18)(H2,14,15,19).
What are the key properties of 5-hydroxy-2-(thiolan-3-ylmethylcarbamoylamino)benzoic acid?
5-hydroxy-2-(thiolan-3-ylmethylcarbamoylamino)benzoic acid has a molecular weight of 296.35 g/mol, XLogP of 1.97, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(thiolan-3-ylmethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 107297476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).