2-[4-(6-chloropyridine-2-carbonyl)thiomorpholin-3-yl]acetic acid

C12H13ClN2O3S — CID 66444450

IUPAC2-[4-(6-chloropyridine-2-carbonyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)c1cccc(Cl)n1
InChIInChI=1S/C12H13ClN2O3S/c13-10-3-1-2-9(14-10)12(18)15-4-5-19-7-8(15)6-11(16)17/h1-3,8H,4-7H2,(H,16,17)
InChIKeyYHKCFIYKZYDUMJ-UHFFFAOYSA-N
MW300.77 g/mol
LogP1.77
Rot. Bonds3

About 2-[4-(6-chloropyridine-2-carbonyl)thiomorpholin-3-yl]acetic acid

2-[4-(6-chloropyridine-2-carbonyl)thiomorpholin-3-yl]acetic acid (PubChem CID 66444450) has the molecular formula C12H13ClN2O3S and a molecular weight of 300.77 g/mol. Its IUPAC name is 2-[4-(6-chloropyridine-2-carbonyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(6-chloropyridine-2-carbonyl)thiomorpholin-3-yl]acetic acid
PubChem CID66444450
Molecular FormulaC12H13ClN2O3S
Molecular Weight300.77 g/mol
Exact Mass300.03
IUPAC Name2-[4-(6-chloropyridine-2-carbonyl)thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)c1cccc(Cl)n1
InChIInChI=1S/C12H13ClN2O3S/c13-10-3-1-2-9(14-10)12(18)15-4-5-19-7-8(15)6-11(16)17/h1-3,8H,4-7H2,(H,16,17)
InChIKeyYHKCFIYKZYDUMJ-UHFFFAOYSA-N
XLogP1.77
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[4-(6-pyrazol-1-ylpyridine-2-carbonyl)thiomorpholin-3-yl]acetic acid
CID 120520706
2-[4-(3,4-dichlorobenzoyl)thiomorpholin-3-yl]acetic acid
CID 66445224
2-[4-[2-(2,6-difluorophenyl)-1,3-oxazole-4-carbonyl]thiomorpholin-3-yl]acetic acid
CID 122107527
2-[4-(5-chlorothiophene-2-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66444651
2-[4-(2,3-dihydroxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 114343400
2-[4-[1-(2-chlorophenyl)triazole-4-carbonyl]thiomorpholin-3-yl]acetic acid
CID 119210433
2-[4-(pyridazine-4-carbonyl)thiomorpholin-3-yl]acetic acid
CID 113352819
2-[4-(2-chloro-5-hydroxybenzoyl)thiomorpholin-3-yl]acetic acid
CID 106500352
2-[4-(1-propan-2-ylpyrazole-3-carbonyl)thiomorpholin-3-yl]acetic acid
CID 119210178
2-[4-(4-chloro-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid
CID 66445815
2-[4-(3-bromo-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid
CID 107949323
2-[4-(2-naphthalen-1-ylacetyl)thiomorpholin-3-yl]acetic acid
CID 119210887

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-chloropyridine-2-carbonyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(6-chloropyridine-2-carbonyl)thiomorpholin-3-yl]acetic acid (CID 66444450) is 2-[4-(6-chloropyridine-2-carbonyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(6-chloropyridine-2-carbonyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(6-chloropyridine-2-carbonyl)thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1C(=O)c1cccc(Cl)n1.
What is the InChIKey of 2-[4-(6-chloropyridine-2-carbonyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is YHKCFIYKZYDUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3S/c13-10-3-1-2-9(14-10)12(18)15-4-5-19-7-8(15)6-11(16)17/h1-3,8H,4-7H2,(H,16,17).
What are the key properties of 2-[4-(6-chloropyridine-2-carbonyl)thiomorpholin-3-yl]acetic acid?
2-[4-(6-chloropyridine-2-carbonyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 300.77 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-chloropyridine-2-carbonyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66444450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).