8-chloro-3-(4-ethylphenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione

C27H19ClFNO4S — CID 59240764

IUPAC8-chloro-3-(4-ethylphenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione
SMILESCCc1ccc(Sc2c(O)c3c(=O)n(Cc4ccc(F)cc4)c4cc(Cl)ccc4c3oc2=O)cc1
InChIInChI=1S/C27H19ClFNO4S/c1-2-15-5-10-19(11-6-15)35-25-23(31)22-24(34-27(25)33)20-12-7-17(28)13-21(20)30(26(22)32)14-16-3-8-18(29)9-4-16/h3-13,31H,2,14H2,1H3
InChIKeyUYXNSDRKDARABC-UHFFFAOYSA-N
MW507.97 g/mol
LogP6.37
Rot. Bonds5

About 8-chloro-3-(4-ethylphenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione

8-chloro-3-(4-ethylphenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione (PubChem CID 59240764) has the molecular formula C27H19ClFNO4S and a molecular weight of 507.97 g/mol. Its IUPAC name is 8-chloro-3-(4-ethylphenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione.

Molecular Properties

Compound Name8-chloro-3-(4-ethylphenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione
PubChem CID59240764
Molecular FormulaC27H19ClFNO4S
Molecular Weight507.97 g/mol
Exact Mass507.07
IUPAC Name8-chloro-3-(4-ethylphenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione
SMILESCCc1ccc(Sc2c(O)c3c(=O)n(Cc4ccc(F)cc4)c4cc(Cl)ccc4c3oc2=O)cc1
InChIInChI=1S/C27H19ClFNO4S/c1-2-15-5-10-19(11-6-15)35-25-23(31)22-24(34-27(25)33)20-12-7-17(28)13-21(20)30(26(22)32)14-16-3-8-18(29)9-4-16/h3-13,31H,2,14H2,1H3
InChIKeyUYXNSDRKDARABC-UHFFFAOYSA-N
XLogP6.37
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.97
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-chloro-3-(4-ethylphenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione with MolForge

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Launch Full Analysis

Related Compounds

8-Bromo-3-(4-chlorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione
CID 54748988
10-(4-Fluorophenyl)-6-hydroxy-5-(4-methylphenyl)sulfanyl-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaene-4,8-dione
CID 59240754
8-Chloro-6-[(4-fluorophenyl)methyl]-4-hydroxy-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione
CID 59240778
3-(2,4-Difluorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxy-8-methylsulfonylpyrano[3,2-c]quinoline-2,5-dione
CID 59240796
3-(3-Chlorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione
CID 59240797
6-[(4-Fluorophenyl)methyl]-4-hydroxy-3,8-bis(phenylsulfanyl)pyrano[3,2-c]quinoline-2,5-dione
CID 59240809
8-Chloro-6-[(4-fluorophenyl)methyl]-3-(2-fluorophenyl)sulfanyl-4-hydroxypyrano[3,2-c]quinoline-2,5-dione
CID 59240813
3-(2-Aminophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione
CID 59240823
3-(4-Chlorophenyl)sulfanyl-6-[(2-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione
CID 59240828
6-[(3-Fluorophenyl)methyl]-4-hydroxy-3-phenylsulfanylpyrano[3,2-c]quinoline-2,5-dione
CID 59240850
6-[(4-Fluorophenyl)methyl]-4-hydroxy-3-[4-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]quinoline-2,5-dione
CID 59240867
3-(3-Chlorophenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxy-9-methylsulfanylpyrano[3,2-c]quinoline-2,5-dione
CID 59240891

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-(4-ethylphenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione?
The IUPAC name of 8-chloro-3-(4-ethylphenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione (CID 59240764) is 8-chloro-3-(4-ethylphenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione.
What is the SMILES notation for 8-chloro-3-(4-ethylphenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione?
The canonical SMILES for 8-chloro-3-(4-ethylphenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione is CCc1ccc(Sc2c(O)c3c(=O)n(Cc4ccc(F)cc4)c4cc(Cl)ccc4c3oc2=O)cc1.
What is the InChIKey of 8-chloro-3-(4-ethylphenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione?
The InChIKey is UYXNSDRKDARABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClFNO4S/c1-2-15-5-10-19(11-6-15)35-25-23(31)22-24(34-27(25)33)20-12-7-17(28)13-21(20)30(26(22)32)14-16-3-8-18(29)9-4-16/h3-13,31H,2,14H2,1H3.
What are the key properties of 8-chloro-3-(4-ethylphenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione?
8-chloro-3-(4-ethylphenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione has a molecular weight of 507.97 g/mol, XLogP of 6.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-(4-ethylphenyl)sulfanyl-6-[(4-fluorophenyl)methyl]-4-hydroxypyrano[3,2-c]quinoline-2,5-dione is sourced from PubChem (CID 59240764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).