4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methyl]chromen-2-one

C32H23NO7S — CID 54688142

IUPAC4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methyl]chromen-2-one
SMILESCOc1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1CSc1ccccn1
InChIInChI=1S/C32H23NO7S/c1-38-22-14-13-18(16-19(22)17-41-25-12-6-7-15-33-25)26(27-29(34)20-8-2-4-10-23(20)39-31(27)36)28-30(35)21-9-3-5-11-24(21)40-32(28)37/h2-16,26,34-35H,17H2,1H3
InChIKeyWCCSUIISFHLOBT-UHFFFAOYSA-N
MW565.60 g/mol
LogP6.19
Rot. Bonds7

About 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methyl]chromen-2-one

4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methyl]chromen-2-one (PubChem CID 54688142) has the molecular formula C32H23NO7S and a molecular weight of 565.60 g/mol. Its IUPAC name is 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methyl]chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methyl]chromen-2-one
PubChem CID54688142
Molecular FormulaC32H23NO7S
Molecular Weight565.60 g/mol
Exact Mass565.12
IUPAC Name4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methyl]chromen-2-one
SMILESCOc1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1CSc1ccccn1
InChIInChI=1S/C32H23NO7S/c1-38-22-14-13-18(16-19(22)17-41-25-12-6-7-15-33-25)26(27-29(34)20-8-2-4-10-23(20)39-31(27)36)28-30(35)21-9-3-5-11-24(21)40-32(28)37/h2-16,26,34-35H,17H2,1H3
InChIKeyWCCSUIISFHLOBT-UHFFFAOYSA-N
XLogP6.19
TPSA123.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.60
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methyl]chromen-2-one with MolForge

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Related Compounds

6-Amino-5-cyano-4-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)-phenyl]-2-methyl-4H-pyran-3-carboxylic acid methyl ester
CID 3125638
ethyl 6-amino-5-cyano-4-[4-methoxy-3-(2-pyridylthiomethyl)phenyl]-2-propyl-4H-pyran-3-carboxylate
CID 3125646
7-hydroxy-4-((pyridin-2-ylthio)methyl)-2H-chromen-2-one
CID 5704435
11-(Pyridin-3-ylmethylsulfanyl)-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 10361347
1-{2-Hydroxy-3-methyl-4-[3-(pyridin-4-ylsulfanylmethyl)-benzyloxy]-phenyl}-3-methyl-butan-1-one
CID 11495483
7-hydroxy-3-(4-methoxyphenyl)-2-(pyridin-4-ylmethylthio)-4H-chromen-4-one
CID 54729584
ethyl 6-amino-5-cyano-4-{4-methoxy-3-[(2-pyridinylsulfanyl)methyl]phenyl}-2-methyl-4H-pyran-3-carboxylate
CID 3802867
1-{2-Hydroxy-3-methyl-4-[4-(pyridin-2-ylsulfanyl)-butoxy]-phenyl}-3-methyl-butan-1-one
CID 11530877
prop-2-en-1-yl 6-amino-5-cyano-4-{4-methoxy-3-[(pyridin-2-ylsulfanyl)methyl]phenyl}-2-methyl-4H-pyran-3-carboxylate
CID 4366249
4-Hydroxy-3-(2-isopropylphenyl)sulfanyl-6-[3-methyl-4-(3-pyridylmethoxy)phenyl]pyran-2-one
CID 54690960
3-[6-(2-propan-2-ylsulfanyl-3-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid
CID 121447095
3-[6-(2-cyclobutylsulfanyl-3-pyridinyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid
CID 121447369

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methyl]chromen-2-one?
The IUPAC name of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methyl]chromen-2-one (CID 54688142) is 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methyl]chromen-2-one.
What is the SMILES notation for 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methyl]chromen-2-one?
The canonical SMILES for 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methyl]chromen-2-one is COc1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1CSc1ccccn1.
What is the InChIKey of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methyl]chromen-2-one?
The InChIKey is WCCSUIISFHLOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23NO7S/c1-38-22-14-13-18(16-19(22)17-41-25-12-6-7-15-33-25)26(27-29(34)20-8-2-4-10-23(20)39-31(27)36)28-30(35)21-9-3-5-11-24(21)40-32(28)37/h2-16,26,34-35H,17H2,1H3.
What are the key properties of 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methyl]chromen-2-one?
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methyl]chromen-2-one has a molecular weight of 565.60 g/mol, XLogP of 6.19, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methyl]chromen-2-one is sourced from PubChem (CID 54688142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).