(2-chlorophenyl) 2-(1-morpholin-4-yl-1-oxobutan-2-yl)sulfanylpyridine-3-carboxylate

C20H21ClN2O4S — CID 15995957

IUPAC(2-chlorophenyl) 2-(1-morpholin-4-yl-1-oxobutan-2-yl)sulfanylpyridine-3-carboxylate
SMILESCCC(Sc1ncccc1C(=O)Oc1ccccc1Cl)C(=O)N1CCOCC1
InChIInChI=1S/C20H21ClN2O4S/c1-2-17(19(24)23-10-12-26-13-11-23)28-18-14(6-5-9-22-18)20(25)27-16-8-4-3-7-15(16)21/h3-9,17H,2,10-13H2,1H3
InChIKeyVUHHSRIQIRQFRA-UHFFFAOYSA-N
MW420.92 g/mol
LogP3.68
Rot. Bonds6

About (2-chlorophenyl) 2-(1-morpholin-4-yl-1-oxobutan-2-yl)sulfanylpyridine-3-carboxylate

(2-chlorophenyl) 2-(1-morpholin-4-yl-1-oxobutan-2-yl)sulfanylpyridine-3-carboxylate (PubChem CID 15995957) has the molecular formula C20H21ClN2O4S and a molecular weight of 420.92 g/mol. Its IUPAC name is (2-chlorophenyl) 2-(1-morpholin-4-yl-1-oxobutan-2-yl)sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name(2-chlorophenyl) 2-(1-morpholin-4-yl-1-oxobutan-2-yl)sulfanylpyridine-3-carboxylate
PubChem CID15995957
Molecular FormulaC20H21ClN2O4S
Molecular Weight420.92 g/mol
Exact Mass420.09
IUPAC Name(2-chlorophenyl) 2-(1-morpholin-4-yl-1-oxobutan-2-yl)sulfanylpyridine-3-carboxylate
SMILESCCC(Sc1ncccc1C(=O)Oc1ccccc1Cl)C(=O)N1CCOCC1
InChIInChI=1S/C20H21ClN2O4S/c1-2-17(19(24)23-10-12-26-13-11-23)28-18-14(6-5-9-22-18)20(25)27-16-8-4-3-7-15(16)21/h3-9,17H,2,10-13H2,1H3
InChIKeyVUHHSRIQIRQFRA-UHFFFAOYSA-N
XLogP3.68
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1-morpholin-4-yl-1-oxopropan-2-yl) 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55377667
(2-chlorophenyl) 2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 3520901
2-(2-chlorophenoxy)-1-morpholin-4-ylethanone
CID 905479
2-[(1R)-1-carboxylatopropyl]sulfanylpyridine-3-carboxylate
CID 7476918
2-(2-chlorophenyl)sulfanyl-3-methyl-1-morpholin-4-ylbutan-1-one
CID 86921488
morpholin-4-yl-[1-(2-propan-2-ylsulfanylpyridine-3-carbonyl)piperidin-3-yl]methanone
CID 47040772
[2-[[1-(2-chlorobenzoyl)piperidin-4-yl]methoxy]phenyl]-morpholin-4-ylmethanone
CID 50846409
ethyl 2-(1,4,7-trioxa-10-azacyclododecane-10-carbonyl)benzoate
CID 15945097
2-[[3-[4-(1-aminoethyl)piperidine-1-carbonyl]-2-pyridinyl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 119519814
2-(2-chlorophenoxy)ethyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 31751566
2-(2-fluorophenoxy)-1-morpholin-4-ylbutan-1-one
CID 53286283
1-morpholin-4-ylpropan-2-yl 2-chlorobenzoate;hydrochloride
CID 2913162

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) 2-(1-morpholin-4-yl-1-oxobutan-2-yl)sulfanylpyridine-3-carboxylate?
The IUPAC name of (2-chlorophenyl) 2-(1-morpholin-4-yl-1-oxobutan-2-yl)sulfanylpyridine-3-carboxylate (CID 15995957) is (2-chlorophenyl) 2-(1-morpholin-4-yl-1-oxobutan-2-yl)sulfanylpyridine-3-carboxylate.
What is the SMILES notation for (2-chlorophenyl) 2-(1-morpholin-4-yl-1-oxobutan-2-yl)sulfanylpyridine-3-carboxylate?
The canonical SMILES for (2-chlorophenyl) 2-(1-morpholin-4-yl-1-oxobutan-2-yl)sulfanylpyridine-3-carboxylate is CCC(Sc1ncccc1C(=O)Oc1ccccc1Cl)C(=O)N1CCOCC1.
What is the InChIKey of (2-chlorophenyl) 2-(1-morpholin-4-yl-1-oxobutan-2-yl)sulfanylpyridine-3-carboxylate?
The InChIKey is VUHHSRIQIRQFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4S/c1-2-17(19(24)23-10-12-26-13-11-23)28-18-14(6-5-9-22-18)20(25)27-16-8-4-3-7-15(16)21/h3-9,17H,2,10-13H2,1H3.
What are the key properties of (2-chlorophenyl) 2-(1-morpholin-4-yl-1-oxobutan-2-yl)sulfanylpyridine-3-carboxylate?
(2-chlorophenyl) 2-(1-morpholin-4-yl-1-oxobutan-2-yl)sulfanylpyridine-3-carboxylate has a molecular weight of 420.92 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) 2-(1-morpholin-4-yl-1-oxobutan-2-yl)sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 15995957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).