4-hydroxy-6-[(2-methoxyphenyl)methyl]-3-(3-methoxyphenyl)sulfanylpyrano[3,2-c]quinoline-2,5-dione

C27H21NO6S — CID 59241631

IUPAC4-hydroxy-6-[(2-methoxyphenyl)methyl]-3-(3-methoxyphenyl)sulfanylpyrano[3,2-c]quinoline-2,5-dione
SMILESCOc1cccc(Sc2c(O)c3c(=O)n(Cc4ccccc4OC)c4ccccc4c3oc2=O)c1
InChIInChI=1S/C27H21NO6S/c1-32-17-9-7-10-18(14-17)35-25-23(29)22-24(34-27(25)31)19-11-4-5-12-20(19)28(26(22)30)15-16-8-3-6-13-21(16)33-2/h3-14,29H,15H2,1-2H3
InChIKeyUZFZZECSGMMQAJ-UHFFFAOYSA-N
MW487.53 g/mol
LogP5.03
Rot. Bonds6

About 4-hydroxy-6-[(2-methoxyphenyl)methyl]-3-(3-methoxyphenyl)sulfanylpyrano[3,2-c]quinoline-2,5-dione

4-hydroxy-6-[(2-methoxyphenyl)methyl]-3-(3-methoxyphenyl)sulfanylpyrano[3,2-c]quinoline-2,5-dione (PubChem CID 59241631) has the molecular formula C27H21NO6S and a molecular weight of 487.53 g/mol. Its IUPAC name is 4-hydroxy-6-[(2-methoxyphenyl)methyl]-3-(3-methoxyphenyl)sulfanylpyrano[3,2-c]quinoline-2,5-dione.

Molecular Properties

Compound Name4-hydroxy-6-[(2-methoxyphenyl)methyl]-3-(3-methoxyphenyl)sulfanylpyrano[3,2-c]quinoline-2,5-dione
PubChem CID59241631
Molecular FormulaC27H21NO6S
Molecular Weight487.53 g/mol
Exact Mass487.11
IUPAC Name4-hydroxy-6-[(2-methoxyphenyl)methyl]-3-(3-methoxyphenyl)sulfanylpyrano[3,2-c]quinoline-2,5-dione
SMILESCOc1cccc(Sc2c(O)c3c(=O)n(Cc4ccccc4OC)c4ccccc4c3oc2=O)c1
InChIInChI=1S/C27H21NO6S/c1-32-17-9-7-10-18(14-17)35-25-23(29)22-24(34-27(25)31)19-11-4-5-12-20(19)28(26(22)30)15-16-8-3-6-13-21(16)33-2/h3-14,29H,15H2,1-2H3
InChIKeyUZFZZECSGMMQAJ-UHFFFAOYSA-N
XLogP5.03
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.53
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-[(2-methoxyphenyl)methyl]-3-(3-methoxyphenyl)sulfanylpyrano[3,2-c]quinoline-2,5-dione?
The IUPAC name of 4-hydroxy-6-[(2-methoxyphenyl)methyl]-3-(3-methoxyphenyl)sulfanylpyrano[3,2-c]quinoline-2,5-dione (CID 59241631) is 4-hydroxy-6-[(2-methoxyphenyl)methyl]-3-(3-methoxyphenyl)sulfanylpyrano[3,2-c]quinoline-2,5-dione.
What is the SMILES notation for 4-hydroxy-6-[(2-methoxyphenyl)methyl]-3-(3-methoxyphenyl)sulfanylpyrano[3,2-c]quinoline-2,5-dione?
The canonical SMILES for 4-hydroxy-6-[(2-methoxyphenyl)methyl]-3-(3-methoxyphenyl)sulfanylpyrano[3,2-c]quinoline-2,5-dione is COc1cccc(Sc2c(O)c3c(=O)n(Cc4ccccc4OC)c4ccccc4c3oc2=O)c1.
What is the InChIKey of 4-hydroxy-6-[(2-methoxyphenyl)methyl]-3-(3-methoxyphenyl)sulfanylpyrano[3,2-c]quinoline-2,5-dione?
The InChIKey is UZFZZECSGMMQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO6S/c1-32-17-9-7-10-18(14-17)35-25-23(29)22-24(34-27(25)31)19-11-4-5-12-20(19)28(26(22)30)15-16-8-3-6-13-21(16)33-2/h3-14,29H,15H2,1-2H3.
What are the key properties of 4-hydroxy-6-[(2-methoxyphenyl)methyl]-3-(3-methoxyphenyl)sulfanylpyrano[3,2-c]quinoline-2,5-dione?
4-hydroxy-6-[(2-methoxyphenyl)methyl]-3-(3-methoxyphenyl)sulfanylpyrano[3,2-c]quinoline-2,5-dione has a molecular weight of 487.53 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-[(2-methoxyphenyl)methyl]-3-(3-methoxyphenyl)sulfanylpyrano[3,2-c]quinoline-2,5-dione is sourced from PubChem (CID 59241631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).