2,3-dihydroxy-N-(2-thiomorpholin-4-ylethyl)benzamide

C13H18N2O3S — CID 107325487

IUPAC2,3-dihydroxy-N-(2-thiomorpholin-4-ylethyl)benzamide
SMILESO=C(NCCN1CCSCC1)c1cccc(O)c1O
InChIInChI=1S/C13H18N2O3S/c16-11-3-1-2-10(12(11)17)13(18)14-4-5-15-6-8-19-9-7-15/h1-3,16-17H,4-9H2,(H,14,18)
InChIKeyNSODIMIVIFDJAE-UHFFFAOYSA-N
MW282.36 g/mol
LogP0.88
Rot. Bonds4

About 2,3-dihydroxy-N-(2-thiomorpholin-4-ylethyl)benzamide

2,3-dihydroxy-N-(2-thiomorpholin-4-ylethyl)benzamide (PubChem CID 107325487) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 2,3-dihydroxy-N-(2-thiomorpholin-4-ylethyl)benzamide.

Molecular Properties

Compound Name2,3-dihydroxy-N-(2-thiomorpholin-4-ylethyl)benzamide
PubChem CID107325487
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name2,3-dihydroxy-N-(2-thiomorpholin-4-ylethyl)benzamide
SMILESO=C(NCCN1CCSCC1)c1cccc(O)c1O
InChIInChI=1S/C13H18N2O3S/c16-11-3-1-2-10(12(11)17)13(18)14-4-5-15-6-8-19-9-7-15/h1-3,16-17H,4-9H2,(H,14,18)
InChIKeyNSODIMIVIFDJAE-UHFFFAOYSA-N
XLogP0.88
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-(2-thiomorpholin-4-ylethylcarbamoyl)benzoic acid
CID 106305212
N-(2-thiomorpholin-4-ylethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 106325156
N-(2-thiomorpholin-4-ylethyl)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide
CID 106325257
4-amino-2-chloro-N-(2-thiomorpholin-4-ylethyl)benzamide;dihydrochloride
CID 119853632
5-bromo-2-iodo-N-(2-thiomorpholin-4-ylethyl)benzamide
CID 106325742
2-bromo-5-methyl-N-(2-thiomorpholin-4-ylethyl)benzamide
CID 113259150
4-amino-2-methoxy-N-(2-thiomorpholin-4-ylethyl)benzamide
CID 106324512
2-hydroxy-3-methoxy-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 60682639
4-carbamothioyl-N-(2-thiomorpholin-4-ylethyl)benzamide
CID 106325595
2-(2-pyrrolidin-1-ylethylcarbamoyl)benzoic acid;hydrate
CID 21152769
2-chloro-N-(2-pyrrolidin-1-ylethyl)benzamide;hydrochloride
CID 2941366
4-(ethylamino)-N-(2-thiomorpholin-4-ylethyl)pyridine-3-carboxamide
CID 106327044

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-N-(2-thiomorpholin-4-ylethyl)benzamide?
The IUPAC name of 2,3-dihydroxy-N-(2-thiomorpholin-4-ylethyl)benzamide (CID 107325487) is 2,3-dihydroxy-N-(2-thiomorpholin-4-ylethyl)benzamide.
What is the SMILES notation for 2,3-dihydroxy-N-(2-thiomorpholin-4-ylethyl)benzamide?
The canonical SMILES for 2,3-dihydroxy-N-(2-thiomorpholin-4-ylethyl)benzamide is O=C(NCCN1CCSCC1)c1cccc(O)c1O.
What is the InChIKey of 2,3-dihydroxy-N-(2-thiomorpholin-4-ylethyl)benzamide?
The InChIKey is NSODIMIVIFDJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c16-11-3-1-2-10(12(11)17)13(18)14-4-5-15-6-8-19-9-7-15/h1-3,16-17H,4-9H2,(H,14,18).
What are the key properties of 2,3-dihydroxy-N-(2-thiomorpholin-4-ylethyl)benzamide?
2,3-dihydroxy-N-(2-thiomorpholin-4-ylethyl)benzamide has a molecular weight of 282.36 g/mol, XLogP of 0.88, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-N-(2-thiomorpholin-4-ylethyl)benzamide is sourced from PubChem (CID 107325487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).