4-[(4-chlorophenyl)sulfanylmethyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridin-2-one

C23H24ClNO4S — CID 58580291

IUPAC4-[(4-chlorophenyl)sulfanylmethyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridin-2-one
SMILESCOc1cc(-n2ccc(CSc3ccc(Cl)cc3)cc2=O)ccc1OCC(C)(C)O
InChIInChI=1S/C23H24ClNO4S/c1-23(2,27)15-29-20-9-6-18(13-21(20)28-3)25-11-10-16(12-22(25)26)14-30-19-7-4-17(24)5-8-19/h4-13,27H,14-15H2,1-3H3
InChIKeyPDEOBHHQUNNPMA-UHFFFAOYSA-N
MW445.97 g/mol
LogP4.94
Rot. Bonds8

About 4-[(4-chlorophenyl)sulfanylmethyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridin-2-one

4-[(4-chlorophenyl)sulfanylmethyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridin-2-one (PubChem CID 58580291) has the molecular formula C23H24ClNO4S and a molecular weight of 445.97 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)sulfanylmethyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridin-2-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)sulfanylmethyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridin-2-one
PubChem CID58580291
Molecular FormulaC23H24ClNO4S
Molecular Weight445.97 g/mol
Exact Mass445.11
IUPAC Name4-[(4-chlorophenyl)sulfanylmethyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridin-2-one
SMILESCOc1cc(-n2ccc(CSc3ccc(Cl)cc3)cc2=O)ccc1OCC(C)(C)O
InChIInChI=1S/C23H24ClNO4S/c1-23(2,27)15-29-20-9-6-18(13-21(20)28-3)25-11-10-16(12-22(25)26)14-30-19-7-4-17(24)5-8-19/h4-13,27H,14-15H2,1-3H3
InChIKeyPDEOBHHQUNNPMA-UHFFFAOYSA-N
XLogP4.94
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.97
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)sulfanylmethyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridin-2-one?
The IUPAC name of 4-[(4-chlorophenyl)sulfanylmethyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridin-2-one (CID 58580291) is 4-[(4-chlorophenyl)sulfanylmethyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridin-2-one.
What is the SMILES notation for 4-[(4-chlorophenyl)sulfanylmethyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridin-2-one?
The canonical SMILES for 4-[(4-chlorophenyl)sulfanylmethyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridin-2-one is COc1cc(-n2ccc(CSc3ccc(Cl)cc3)cc2=O)ccc1OCC(C)(C)O.
What is the InChIKey of 4-[(4-chlorophenyl)sulfanylmethyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridin-2-one?
The InChIKey is PDEOBHHQUNNPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO4S/c1-23(2,27)15-29-20-9-6-18(13-21(20)28-3)25-11-10-16(12-22(25)26)14-30-19-7-4-17(24)5-8-19/h4-13,27H,14-15H2,1-3H3.
What are the key properties of 4-[(4-chlorophenyl)sulfanylmethyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridin-2-one?
4-[(4-chlorophenyl)sulfanylmethyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridin-2-one has a molecular weight of 445.97 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)sulfanylmethyl]-1-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyridin-2-one is sourced from PubChem (CID 58580291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).