3-hydroxy-5-morpholin-4-ylsulfanylnaphthalene-2-carboxylic acid

C15H15NO4S — CID 142938501

IUPAC3-hydroxy-5-morpholin-4-ylsulfanylnaphthalene-2-carboxylic acid
SMILESO=C(O)c1cc2cccc(SN3CCOCC3)c2cc1O
InChIInChI=1S/C15H15NO4S/c17-13-9-11-10(8-12(13)15(18)19)2-1-3-14(11)21-16-4-6-20-7-5-16/h1-3,8-9,17H,4-7H2,(H,18,19)
InChIKeyKDOBDFIEBOQAGG-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.58
Rot. Bonds3

About 3-hydroxy-5-morpholin-4-ylsulfanylnaphthalene-2-carboxylic acid

3-hydroxy-5-morpholin-4-ylsulfanylnaphthalene-2-carboxylic acid (PubChem CID 142938501) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is 3-hydroxy-5-morpholin-4-ylsulfanylnaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name3-hydroxy-5-morpholin-4-ylsulfanylnaphthalene-2-carboxylic acid
PubChem CID142938501
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC Name3-hydroxy-5-morpholin-4-ylsulfanylnaphthalene-2-carboxylic acid
SMILESO=C(O)c1cc2cccc(SN3CCOCC3)c2cc1O
InChIInChI=1S/C15H15NO4S/c17-13-9-11-10(8-12(13)15(18)19)2-1-3-14(11)21-16-4-6-20-7-5-16/h1-3,8-9,17H,4-7H2,(H,18,19)
InChIKeyKDOBDFIEBOQAGG-UHFFFAOYSA-N
XLogP2.58
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-carboxy-7-hydroxynaphthalen-1-olate
CID 54694260
CID 69256301
CID 69256301
8-chloro-3-hydroxynaphthalene-2-carboxylic acid
CID 155346108
2-hydroxy-5-(morpholine-4-carbonyl)benzoic acid
CID 123499675
4-chloro-2-(furan-2-ylmethylamino)-5-morpholin-4-ylsulfanylbenzoic acid
CID 155747135
5-hydroxy-3-iodosylnaphthalene-2-carboxylic acid
CID 23357093
6-hydroxy-N-(2-hydroxy-3-morpholin-4-ylpropyl)naphthalene-1-carboxamide
CID 126839955
2,4-dichloro-N-(3-fluorophenyl)-5-morpholin-4-ylsulfanylbenzamide
CID 145413292
1-(3,5-dihydroxynaphthalene-2-carbonyl)-3,5-dihydroxynaphthalene-2-carboxylic acid
CID 57055286
2-hydroxy-4-(morpholin-4-ylmethyl)benzoic acid;hydrochloride
CID 69296468
3,7-dihydroxynaphthalene-2-carboxylic acid
CID 158168218
4-bromo-2-hydroxy-5-(morpholin-4-ylmethyl)benzoic acid
CID 66611704

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-morpholin-4-ylsulfanylnaphthalene-2-carboxylic acid?
The IUPAC name of 3-hydroxy-5-morpholin-4-ylsulfanylnaphthalene-2-carboxylic acid (CID 142938501) is 3-hydroxy-5-morpholin-4-ylsulfanylnaphthalene-2-carboxylic acid.
What is the SMILES notation for 3-hydroxy-5-morpholin-4-ylsulfanylnaphthalene-2-carboxylic acid?
The canonical SMILES for 3-hydroxy-5-morpholin-4-ylsulfanylnaphthalene-2-carboxylic acid is O=C(O)c1cc2cccc(SN3CCOCC3)c2cc1O.
What is the InChIKey of 3-hydroxy-5-morpholin-4-ylsulfanylnaphthalene-2-carboxylic acid?
The InChIKey is KDOBDFIEBOQAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S/c17-13-9-11-10(8-12(13)15(18)19)2-1-3-14(11)21-16-4-6-20-7-5-16/h1-3,8-9,17H,4-7H2,(H,18,19).
What are the key properties of 3-hydroxy-5-morpholin-4-ylsulfanylnaphthalene-2-carboxylic acid?
3-hydroxy-5-morpholin-4-ylsulfanylnaphthalene-2-carboxylic acid has a molecular weight of 305.36 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-morpholin-4-ylsulfanylnaphthalene-2-carboxylic acid is sourced from PubChem (CID 142938501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).