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

C26H18ClNO5S — CID 59241367

IUPAC3-(3-chlorophenyl)sulfanyl-4-hydroxy-6-[(4-methoxyphenyl)methyl]pyrano[3,2-c]quinoline-2,5-dione
SMILESCOc1ccc(Cn2c(=O)c3c(O)c(Sc4cccc(Cl)c4)c(=O)oc3c3ccccc32)cc1
InChIInChI=1S/C26H18ClNO5S/c1-32-17-11-9-15(10-12-17)14-28-20-8-3-2-7-19(20)23-21(25(28)30)22(29)24(26(31)33-23)34-18-6-4-5-16(27)13-18/h2-13,29H,14H2,1H3
InChIKeyPQRYMOCDZKQXMA-UHFFFAOYSA-N
MW491.95 g/mol
LogP5.68
Rot. Bonds5

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

3-(3-chlorophenyl)sulfanyl-4-hydroxy-6-[(4-methoxyphenyl)methyl]pyrano[3,2-c]quinoline-2,5-dione (PubChem CID 59241367) has the molecular formula C26H18ClNO5S and a molecular weight of 491.95 g/mol. Its IUPAC name is 3-(3-chlorophenyl)sulfanyl-4-hydroxy-6-[(4-methoxyphenyl)methyl]pyrano[3,2-c]quinoline-2,5-dione.

Molecular Properties

Compound Name3-(3-chlorophenyl)sulfanyl-4-hydroxy-6-[(4-methoxyphenyl)methyl]pyrano[3,2-c]quinoline-2,5-dione
PubChem CID59241367
Molecular FormulaC26H18ClNO5S
Molecular Weight491.95 g/mol
Exact Mass491.06
IUPAC Name3-(3-chlorophenyl)sulfanyl-4-hydroxy-6-[(4-methoxyphenyl)methyl]pyrano[3,2-c]quinoline-2,5-dione
SMILESCOc1ccc(Cn2c(=O)c3c(O)c(Sc4cccc(Cl)c4)c(=O)oc3c3ccccc32)cc1
InChIInChI=1S/C26H18ClNO5S/c1-32-17-11-9-15(10-12-17)14-28-20-8-3-2-7-19(20)23-21(25(28)30)22(29)24(26(31)33-23)34-18-6-4-5-16(27)13-18/h2-13,29H,14H2,1H3
InChIKeyPQRYMOCDZKQXMA-UHFFFAOYSA-N
XLogP5.68
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.95
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-(3-chlorophenyl)sulfanyl-4-hydroxy-6-[(4-methoxyphenyl)methyl]pyrano[3,2-c]quinoline-2,5-dione?
The IUPAC name of 3-(3-chlorophenyl)sulfanyl-4-hydroxy-6-[(4-methoxyphenyl)methyl]pyrano[3,2-c]quinoline-2,5-dione (CID 59241367) is 3-(3-chlorophenyl)sulfanyl-4-hydroxy-6-[(4-methoxyphenyl)methyl]pyrano[3,2-c]quinoline-2,5-dione.
What is the SMILES notation for 3-(3-chlorophenyl)sulfanyl-4-hydroxy-6-[(4-methoxyphenyl)methyl]pyrano[3,2-c]quinoline-2,5-dione?
The canonical SMILES for 3-(3-chlorophenyl)sulfanyl-4-hydroxy-6-[(4-methoxyphenyl)methyl]pyrano[3,2-c]quinoline-2,5-dione is COc1ccc(Cn2c(=O)c3c(O)c(Sc4cccc(Cl)c4)c(=O)oc3c3ccccc32)cc1.
What is the InChIKey of 3-(3-chlorophenyl)sulfanyl-4-hydroxy-6-[(4-methoxyphenyl)methyl]pyrano[3,2-c]quinoline-2,5-dione?
The InChIKey is PQRYMOCDZKQXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClNO5S/c1-32-17-11-9-15(10-12-17)14-28-20-8-3-2-7-19(20)23-21(25(28)30)22(29)24(26(31)33-23)34-18-6-4-5-16(27)13-18/h2-13,29H,14H2,1H3.
What are the key properties of 3-(3-chlorophenyl)sulfanyl-4-hydroxy-6-[(4-methoxyphenyl)methyl]pyrano[3,2-c]quinoline-2,5-dione?
3-(3-chlorophenyl)sulfanyl-4-hydroxy-6-[(4-methoxyphenyl)methyl]pyrano[3,2-c]quinoline-2,5-dione has a molecular weight of 491.95 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)sulfanyl-4-hydroxy-6-[(4-methoxyphenyl)methyl]pyrano[3,2-c]quinoline-2,5-dione is sourced from PubChem (CID 59241367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).