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

C20H18ClNO4S — CID 118723532

IUPAC5-(2-chlorophenyl)sulfanyl-4-hydroxy-N,N-dimethyl-6-oxo-2-phenyl-3H-pyran-2-carboxamide
SMILESCN(C)C(=O)C1(c2ccccc2)CC(O)=C(Sc2ccccc2Cl)C(=O)O1
InChIInChI=1S/C20H18ClNO4S/c1-22(2)19(25)20(13-8-4-3-5-9-13)12-15(23)17(18(24)26-20)27-16-11-7-6-10-14(16)21/h3-11,23H,12H2,1-2H3
InChIKeyUUMLTAIJFDZQSD-UHFFFAOYSA-N
MW403.89 g/mol
LogP4.13
Rot. Bonds4

About 5-(2-chlorophenyl)sulfanyl-4-hydroxy-N,N-dimethyl-6-oxo-2-phenyl-3H-pyran-2-carboxamide

5-(2-chlorophenyl)sulfanyl-4-hydroxy-N,N-dimethyl-6-oxo-2-phenyl-3H-pyran-2-carboxamide (PubChem CID 118723532) has the molecular formula C20H18ClNO4S and a molecular weight of 403.89 g/mol. Its IUPAC name is 5-(2-chlorophenyl)sulfanyl-4-hydroxy-N,N-dimethyl-6-oxo-2-phenyl-3H-pyran-2-carboxamide.

Molecular Properties

Compound Name5-(2-chlorophenyl)sulfanyl-4-hydroxy-N,N-dimethyl-6-oxo-2-phenyl-3H-pyran-2-carboxamide
PubChem CID118723532
Molecular FormulaC20H18ClNO4S
Molecular Weight403.89 g/mol
Exact Mass403.06
IUPAC Name5-(2-chlorophenyl)sulfanyl-4-hydroxy-N,N-dimethyl-6-oxo-2-phenyl-3H-pyran-2-carboxamide
SMILESCN(C)C(=O)C1(c2ccccc2)CC(O)=C(Sc2ccccc2Cl)C(=O)O1
InChIInChI=1S/C20H18ClNO4S/c1-22(2)19(25)20(13-8-4-3-5-9-13)12-15(23)17(18(24)26-20)27-16-11-7-6-10-14(16)21/h3-11,23H,12H2,1-2H3
InChIKeyUUMLTAIJFDZQSD-UHFFFAOYSA-N
XLogP4.13
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)sulfanyl-4-hydroxy-N,N-dimethyl-6-oxo-2-phenyl-3H-pyran-2-carboxamide?
The IUPAC name of 5-(2-chlorophenyl)sulfanyl-4-hydroxy-N,N-dimethyl-6-oxo-2-phenyl-3H-pyran-2-carboxamide (CID 118723532) is 5-(2-chlorophenyl)sulfanyl-4-hydroxy-N,N-dimethyl-6-oxo-2-phenyl-3H-pyran-2-carboxamide.
What is the SMILES notation for 5-(2-chlorophenyl)sulfanyl-4-hydroxy-N,N-dimethyl-6-oxo-2-phenyl-3H-pyran-2-carboxamide?
The canonical SMILES for 5-(2-chlorophenyl)sulfanyl-4-hydroxy-N,N-dimethyl-6-oxo-2-phenyl-3H-pyran-2-carboxamide is CN(C)C(=O)C1(c2ccccc2)CC(O)=C(Sc2ccccc2Cl)C(=O)O1.
What is the InChIKey of 5-(2-chlorophenyl)sulfanyl-4-hydroxy-N,N-dimethyl-6-oxo-2-phenyl-3H-pyran-2-carboxamide?
The InChIKey is UUMLTAIJFDZQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO4S/c1-22(2)19(25)20(13-8-4-3-5-9-13)12-15(23)17(18(24)26-20)27-16-11-7-6-10-14(16)21/h3-11,23H,12H2,1-2H3.
What are the key properties of 5-(2-chlorophenyl)sulfanyl-4-hydroxy-N,N-dimethyl-6-oxo-2-phenyl-3H-pyran-2-carboxamide?
5-(2-chlorophenyl)sulfanyl-4-hydroxy-N,N-dimethyl-6-oxo-2-phenyl-3H-pyran-2-carboxamide has a molecular weight of 403.89 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)sulfanyl-4-hydroxy-N,N-dimethyl-6-oxo-2-phenyl-3H-pyran-2-carboxamide is sourced from PubChem (CID 118723532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).