1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-pyridinyl]butane-1,4-dione

C27H29NO7S — CID 167591137

About 1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-pyridinyl]butane-1,4-dione

1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-pyridinyl]butane-1,4-dione (PubChem CID 167591137) has the molecular formula C27H29NO7S and a molecular weight of 511.60 g/mol. Its IUPAC name is 1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-pyridinyl]butane-1,4-dione.

Molecular Properties

• Compound Name: 1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-pyridinyl]butane-1,4-dione
• PubChem CID: 167591137
• Molecular Formula: C27H29NO7S
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.17
• IUPAC Name: 1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-pyridinyl]butane-1,4-dione
• SMILES: C=S(C)(=O)c1ccc(-c2nc(C(=O)CCC(=O)c3ccc(OCCO)c(OC)c3)ccc2OC)cc1
• InChI: InChI=1S/C27H29NO7S/c1-33-25-14-10-21(28-27(25)18-5-8-20(9-6-18)36(3,4)32)23(31)12-11-22(30)19-7-13-24(35-16-15-29)26(17-19)34-2/h5-10,13-14,17,29H,3,11-12,15-16H2,1-2,4H3
• InChIKey: PMHSZPLSDRSBIB-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 112.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.60
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-pyridinyl]butane-1,4-dione?

The IUPAC name of 1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-pyridinyl]butane-1,4-dione (CID 167591137) is 1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-pyridinyl]butane-1,4-dione.

What is the SMILES notation for 1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-pyridinyl]butane-1,4-dione?

The canonical SMILES for 1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-pyridinyl]butane-1,4-dione is C=S(C)(=O)c1ccc(-c2nc(C(=O)CCC(=O)c3ccc(OCCO)c(OC)c3)ccc2OC)cc1.

What is the InChIKey of 1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-pyridinyl]butane-1,4-dione?

The InChIKey is PMHSZPLSDRSBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO7S/c1-33-25-14-10-21(28-27(25)18-5-8-20(9-6-18)36(3,4)32)23(31)12-11-22(30)19-7-13-24(35-16-15-29)26(17-19)34-2/h5-10,13-14,17,29H,3,11-12,15-16H2,1-2,4H3.

What are the key properties of 1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-pyridinyl]butane-1,4-dione?

1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-pyridinyl]butane-1,4-dione has a molecular weight of 511.60 g/mol, XLogP of 3.69, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-pyridinyl]butane-1,4-dione is sourced from PubChem (CID 167591137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).