6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-(2-methoxy-3-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one

C29H30N2O7S — CID 146222276

IUPAC6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-(2-methoxy-3-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one
SMILESCCCCc1[nH]c(=O)c(S(=O)(=O)c2ccc(-c3cccnc3OC)cc2)c(O)c1-c1c(OC)cccc1OC
InChIInChI=1S/C29H30N2O7S/c1-5-6-10-21-24(25-22(36-2)11-7-12-23(25)37-3)26(32)27(28(33)31-21)39(34,35)19-15-13-18(14-16-19)20-9-8-17-30-29(20)38-4/h7-9,11-17H,5-6,10H2,1-4H3,(H2,31,32,33)
InChIKeyYVAQLZOVQXLZTG-UHFFFAOYSA-N
MW550.63 g/mol
LogP5.01
Rot. Bonds10

About 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-(2-methoxy-3-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one

6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-(2-methoxy-3-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one (PubChem CID 146222276) has the molecular formula C29H30N2O7S and a molecular weight of 550.63 g/mol. Its IUPAC name is 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-(2-methoxy-3-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one.

Molecular Properties

Compound Name6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-(2-methoxy-3-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one
PubChem CID146222276
Molecular FormulaC29H30N2O7S
Molecular Weight550.63 g/mol
Exact Mass550.18
IUPAC Name6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-(2-methoxy-3-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one
SMILESCCCCc1[nH]c(=O)c(S(=O)(=O)c2ccc(-c3cccnc3OC)cc2)c(O)c1-c1c(OC)cccc1OC
InChIInChI=1S/C29H30N2O7S/c1-5-6-10-21-24(25-22(36-2)11-7-12-23(25)37-3)26(32)27(28(33)31-21)39(34,35)19-15-13-18(14-16-19)20-9-8-17-30-29(20)38-4/h7-9,11-17H,5-6,10H2,1-4H3,(H2,31,32,33)
InChIKeyYVAQLZOVQXLZTG-UHFFFAOYSA-N
XLogP5.01
TPSA127.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.63
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-(2-methoxy-3-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one?
The IUPAC name of 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-(2-methoxy-3-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one (CID 146222276) is 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-(2-methoxy-3-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one.
What is the SMILES notation for 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-(2-methoxy-3-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one?
The canonical SMILES for 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-(2-methoxy-3-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one is CCCCc1[nH]c(=O)c(S(=O)(=O)c2ccc(-c3cccnc3OC)cc2)c(O)c1-c1c(OC)cccc1OC.
What is the InChIKey of 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-(2-methoxy-3-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one?
The InChIKey is YVAQLZOVQXLZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O7S/c1-5-6-10-21-24(25-22(36-2)11-7-12-23(25)37-3)26(32)27(28(33)31-21)39(34,35)19-15-13-18(14-16-19)20-9-8-17-30-29(20)38-4/h7-9,11-17H,5-6,10H2,1-4H3,(H2,31,32,33).
What are the key properties of 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-(2-methoxy-3-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one?
6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-(2-methoxy-3-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one has a molecular weight of 550.63 g/mol, XLogP of 5.01, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-(2-methoxy-3-pyridinyl)phenyl]sulfonyl-1H-pyridin-2-one is sourced from PubChem (CID 146222276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).