2-[5-(2-chlorophenyl)sulfanyl-4-hydroxy-6-oxo-2-phenyl-3H-pyran-2-yl]-N-methylacetamide

C20H18ClNO4S — CID 118723533

IUPAC2-[5-(2-chlorophenyl)sulfanyl-4-hydroxy-6-oxo-2-phenyl-3H-pyran-2-yl]-N-methylacetamide
SMILESCNC(=O)CC1(c2ccccc2)CC(O)=C(Sc2ccccc2Cl)C(=O)O1
InChIInChI=1S/C20H18ClNO4S/c1-22-17(24)12-20(13-7-3-2-4-8-13)11-15(23)18(19(25)26-20)27-16-10-6-5-9-14(16)21/h2-10,23H,11-12H2,1H3,(H,22,24)
InChIKeyXGHSXMRBDGDROV-UHFFFAOYSA-N
MW403.89 g/mol
LogP4.18
Rot. Bonds5

About 2-[5-(2-chlorophenyl)sulfanyl-4-hydroxy-6-oxo-2-phenyl-3H-pyran-2-yl]-N-methylacetamide

2-[5-(2-chlorophenyl)sulfanyl-4-hydroxy-6-oxo-2-phenyl-3H-pyran-2-yl]-N-methylacetamide (PubChem CID 118723533) has the molecular formula C20H18ClNO4S and a molecular weight of 403.89 g/mol. Its IUPAC name is 2-[5-(2-chlorophenyl)sulfanyl-4-hydroxy-6-oxo-2-phenyl-3H-pyran-2-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[5-(2-chlorophenyl)sulfanyl-4-hydroxy-6-oxo-2-phenyl-3H-pyran-2-yl]-N-methylacetamide
PubChem CID118723533
Molecular FormulaC20H18ClNO4S
Molecular Weight403.89 g/mol
Exact Mass403.06
IUPAC Name2-[5-(2-chlorophenyl)sulfanyl-4-hydroxy-6-oxo-2-phenyl-3H-pyran-2-yl]-N-methylacetamide
SMILESCNC(=O)CC1(c2ccccc2)CC(O)=C(Sc2ccccc2Cl)C(=O)O1
InChIInChI=1S/C20H18ClNO4S/c1-22-17(24)12-20(13-7-3-2-4-8-13)11-15(23)18(19(25)26-20)27-16-10-6-5-9-14(16)21/h2-10,23H,11-12H2,1H3,(H,22,24)
InChIKeyXGHSXMRBDGDROV-UHFFFAOYSA-N
XLogP4.18
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-chlorophenyl)sulfanyl-4-hydroxy-N-methyl-6-oxo-2-phenyl-3H-pyran-2-carboxamide
CID 118723531
5-(2-chlorophenyl)sulfanyl-4-hydroxy-N,N-dimethyl-6-oxo-2-phenyl-3H-pyran-2-carboxamide
CID 118723532

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-chlorophenyl)sulfanyl-4-hydroxy-6-oxo-2-phenyl-3H-pyran-2-yl]-N-methylacetamide?
The IUPAC name of 2-[5-(2-chlorophenyl)sulfanyl-4-hydroxy-6-oxo-2-phenyl-3H-pyran-2-yl]-N-methylacetamide (CID 118723533) is 2-[5-(2-chlorophenyl)sulfanyl-4-hydroxy-6-oxo-2-phenyl-3H-pyran-2-yl]-N-methylacetamide.
What is the SMILES notation for 2-[5-(2-chlorophenyl)sulfanyl-4-hydroxy-6-oxo-2-phenyl-3H-pyran-2-yl]-N-methylacetamide?
The canonical SMILES for 2-[5-(2-chlorophenyl)sulfanyl-4-hydroxy-6-oxo-2-phenyl-3H-pyran-2-yl]-N-methylacetamide is CNC(=O)CC1(c2ccccc2)CC(O)=C(Sc2ccccc2Cl)C(=O)O1.
What is the InChIKey of 2-[5-(2-chlorophenyl)sulfanyl-4-hydroxy-6-oxo-2-phenyl-3H-pyran-2-yl]-N-methylacetamide?
The InChIKey is XGHSXMRBDGDROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO4S/c1-22-17(24)12-20(13-7-3-2-4-8-13)11-15(23)18(19(25)26-20)27-16-10-6-5-9-14(16)21/h2-10,23H,11-12H2,1H3,(H,22,24).
What are the key properties of 2-[5-(2-chlorophenyl)sulfanyl-4-hydroxy-6-oxo-2-phenyl-3H-pyran-2-yl]-N-methylacetamide?
2-[5-(2-chlorophenyl)sulfanyl-4-hydroxy-6-oxo-2-phenyl-3H-pyran-2-yl]-N-methylacetamide has a molecular weight of 403.89 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-chlorophenyl)sulfanyl-4-hydroxy-6-oxo-2-phenyl-3H-pyran-2-yl]-N-methylacetamide is sourced from PubChem (CID 118723533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).