5-[[4-hydroxy-3-(2-methylphenyl)-6-oxo-2-sulfanylidene-3H-pyridin-5-yl]-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-3-(2-methylphenyl)-6-oxo-2-sulfanylidene-3H-pyridin-4-olate

C38H39N3O5S2 — CID 54680626

IUPAC5-[[4-hydroxy-3-(2-methylphenyl)-6-oxo-2-sulfanylidene-3H-pyridin-5-yl]-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-3-(2-methylphenyl)-6-oxo-2-sulfanylidene-3H-pyridin-4-olate
SMILESCOc1ccc(C(C2=C([O-])C(c3ccccc3C)C(=S)NC2=O)C2=C(O)C(c3ccccc3C)C(=S)NC2=O)cc1C[NH+]1CCCCC1
InChIInChI=1S/C38H39N3O5S2/c1-21-11-5-7-13-25(21)29-33(42)31(35(44)39-37(29)47)28(23-15-16-27(46-3)24(19-23)20-41-17-9-4-10-18-41)32-34(43)30(38(48)40-36(32)45)26-14-8-6-12-22(26)2/h5-8,11-16,19,28-30,42-43H,4,9-10,17-18,20H2,1-3H3,(H,39,44,47)(H,40,45,48)
InChIKeyLNWDOZXUBGBRET-UHFFFAOYSA-N
MW681.88 g/mol
LogP3.87
Rot. Bonds8

About 5-[[4-hydroxy-3-(2-methylphenyl)-6-oxo-2-sulfanylidene-3H-pyridin-5-yl]-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-3-(2-methylphenyl)-6-oxo-2-sulfanylidene-3H-pyridin-4-olate

5-[[4-hydroxy-3-(2-methylphenyl)-6-oxo-2-sulfanylidene-3H-pyridin-5-yl]-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-3-(2-methylphenyl)-6-oxo-2-sulfanylidene-3H-pyridin-4-olate (PubChem CID 54680626) has the molecular formula C38H39N3O5S2 and a molecular weight of 681.88 g/mol. Its IUPAC name is 5-[[4-hydroxy-3-(2-methylphenyl)-6-oxo-2-sulfanylidene-3H-pyridin-5-yl]-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-3-(2-methylphenyl)-6-oxo-2-sulfanylidene-3H-pyridin-4-olate.

Molecular Properties

Compound Name5-[[4-hydroxy-3-(2-methylphenyl)-6-oxo-2-sulfanylidene-3H-pyridin-5-yl]-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-3-(2-methylphenyl)-6-oxo-2-sulfanylidene-3H-pyridin-4-olate
PubChem CID54680626
Molecular FormulaC38H39N3O5S2
Molecular Weight681.88 g/mol
Exact Mass681.23
IUPAC Name5-[[4-hydroxy-3-(2-methylphenyl)-6-oxo-2-sulfanylidene-3H-pyridin-5-yl]-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-3-(2-methylphenyl)-6-oxo-2-sulfanylidene-3H-pyridin-4-olate
SMILESCOc1ccc(C(C2=C([O-])C(c3ccccc3C)C(=S)NC2=O)C2=C(O)C(c3ccccc3C)C(=S)NC2=O)cc1C[NH+]1CCCCC1
InChIInChI=1S/C38H39N3O5S2/c1-21-11-5-7-13-25(21)29-33(42)31(35(44)39-37(29)47)28(23-15-16-27(46-3)24(19-23)20-41-17-9-4-10-18-41)32-34(43)30(38(48)40-36(32)45)26-14-8-6-12-22(26)2/h5-8,11-16,19,28-30,42-43H,4,9-10,17-18,20H2,1-3H3,(H,39,44,47)(H,40,45,48)
InChIKeyLNWDOZXUBGBRET-UHFFFAOYSA-N
XLogP3.87
TPSA115.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.88
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[[4-hydroxy-3-(2-methylphenyl)-6-oxo-2-sulfanylidene-3H-pyridin-5-yl]-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-3-(2-methylphenyl)-6-oxo-2-sulfanylidene-3H-pyridin-4-olate with MolForge

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Related Compounds

5-[[6-hydroxy-1-(2-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]phenyl]methyl]-3-(2-methylphenyl)-6-oxo-2-sulfanylidenepyrimidin-4-olate
CID 3946897
3-(4-chlorophenyl)-5-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate
CID 3644403
3-(3-chlorophenyl)-5-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-2,6-dioxopyrimidin-4-olate
CID 4241841
3-(4-ethylphenyl)-5-[[1-(4-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-2,6-dioxopyrimidin-4-olate
CID 4593635
5-[[6-hydroxy-1-(2-methylphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-[(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methyl]-3-(2-methylphenyl)-6-oxo-2-sulfanylidenepyrimidin-4-olate
CID 3760436
3-[2-(cyclohexen-1-yl)ethyl]-5-[[1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate
CID 3488980
(Z)-1-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]ethylidenehydrazine
CID 7250182
1-[(5-chloro-2-methoxyphenyl)methyl]piperidin-1-ium
CID 3949230
1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
CID 6981994
2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide
CID 8997635
N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-2-methylfuran-3-carboxamide
CID 9359533
1-[(2-methoxy-5-methylphenyl)methyl]piperidin-1-ium-4-carboxamide
CID 9442824

Frequently Asked Questions

What is the IUPAC name of 5-[[4-hydroxy-3-(2-methylphenyl)-6-oxo-2-sulfanylidene-3H-pyridin-5-yl]-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-3-(2-methylphenyl)-6-oxo-2-sulfanylidene-3H-pyridin-4-olate?
The IUPAC name of 5-[[4-hydroxy-3-(2-methylphenyl)-6-oxo-2-sulfanylidene-3H-pyridin-5-yl]-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-3-(2-methylphenyl)-6-oxo-2-sulfanylidene-3H-pyridin-4-olate (CID 54680626) is 5-[[4-hydroxy-3-(2-methylphenyl)-6-oxo-2-sulfanylidene-3H-pyridin-5-yl]-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-3-(2-methylphenyl)-6-oxo-2-sulfanylidene-3H-pyridin-4-olate.
What is the SMILES notation for 5-[[4-hydroxy-3-(2-methylphenyl)-6-oxo-2-sulfanylidene-3H-pyridin-5-yl]-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-3-(2-methylphenyl)-6-oxo-2-sulfanylidene-3H-pyridin-4-olate?
The canonical SMILES for 5-[[4-hydroxy-3-(2-methylphenyl)-6-oxo-2-sulfanylidene-3H-pyridin-5-yl]-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-3-(2-methylphenyl)-6-oxo-2-sulfanylidene-3H-pyridin-4-olate is COc1ccc(C(C2=C([O-])C(c3ccccc3C)C(=S)NC2=O)C2=C(O)C(c3ccccc3C)C(=S)NC2=O)cc1C[NH+]1CCCCC1.
What is the InChIKey of 5-[[4-hydroxy-3-(2-methylphenyl)-6-oxo-2-sulfanylidene-3H-pyridin-5-yl]-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-3-(2-methylphenyl)-6-oxo-2-sulfanylidene-3H-pyridin-4-olate?
The InChIKey is LNWDOZXUBGBRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N3O5S2/c1-21-11-5-7-13-25(21)29-33(42)31(35(44)39-37(29)47)28(23-15-16-27(46-3)24(19-23)20-41-17-9-4-10-18-41)32-34(43)30(38(48)40-36(32)45)26-14-8-6-12-22(26)2/h5-8,11-16,19,28-30,42-43H,4,9-10,17-18,20H2,1-3H3,(H,39,44,47)(H,40,45,48).
What are the key properties of 5-[[4-hydroxy-3-(2-methylphenyl)-6-oxo-2-sulfanylidene-3H-pyridin-5-yl]-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-3-(2-methylphenyl)-6-oxo-2-sulfanylidene-3H-pyridin-4-olate?
5-[[4-hydroxy-3-(2-methylphenyl)-6-oxo-2-sulfanylidene-3H-pyridin-5-yl]-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-3-(2-methylphenyl)-6-oxo-2-sulfanylidene-3H-pyridin-4-olate has a molecular weight of 681.88 g/mol, XLogP of 3.87, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-hydroxy-3-(2-methylphenyl)-6-oxo-2-sulfanylidene-3H-pyridin-5-yl]-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-3-(2-methylphenyl)-6-oxo-2-sulfanylidene-3H-pyridin-4-olate is sourced from PubChem (CID 54680626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).