8-bromo-7-[3-(dimethylamino)phenyl]-3-(3-fluorophenyl)sulfanyl-4-hydroxy-6-propan-2-ylpyrano[3,2-c]pyridine-2,5-dione

C25H22BrFN2O4S — CID 59241783

IUPAC8-bromo-7-[3-(dimethylamino)phenyl]-3-(3-fluorophenyl)sulfanyl-4-hydroxy-6-propan-2-ylpyrano[3,2-c]pyridine-2,5-dione
SMILESCC(C)n1c(-c2cccc(N(C)C)c2)c(Br)c2oc(=O)c(Sc3cccc(F)c3)c(O)c2c1=O
InChIInChI=1S/C25H22BrFN2O4S/c1-13(2)29-20(14-7-5-9-16(11-14)28(3)4)19(26)22-18(24(29)31)21(30)23(25(32)33-22)34-17-10-6-8-15(27)12-17/h5-13,30H,1-4H3
InChIKeyACYZLMJGTNEPKJ-UHFFFAOYSA-N
MW545.43 g/mol
LogP6.03
Rot. Bonds5

About 8-bromo-7-[3-(dimethylamino)phenyl]-3-(3-fluorophenyl)sulfanyl-4-hydroxy-6-propan-2-ylpyrano[3,2-c]pyridine-2,5-dione

8-bromo-7-[3-(dimethylamino)phenyl]-3-(3-fluorophenyl)sulfanyl-4-hydroxy-6-propan-2-ylpyrano[3,2-c]pyridine-2,5-dione (PubChem CID 59241783) has the molecular formula C25H22BrFN2O4S and a molecular weight of 545.43 g/mol. Its IUPAC name is 8-bromo-7-[3-(dimethylamino)phenyl]-3-(3-fluorophenyl)sulfanyl-4-hydroxy-6-propan-2-ylpyrano[3,2-c]pyridine-2,5-dione.

Molecular Properties

Compound Name8-bromo-7-[3-(dimethylamino)phenyl]-3-(3-fluorophenyl)sulfanyl-4-hydroxy-6-propan-2-ylpyrano[3,2-c]pyridine-2,5-dione
PubChem CID59241783
Molecular FormulaC25H22BrFN2O4S
Molecular Weight545.43 g/mol
Exact Mass544.05
IUPAC Name8-bromo-7-[3-(dimethylamino)phenyl]-3-(3-fluorophenyl)sulfanyl-4-hydroxy-6-propan-2-ylpyrano[3,2-c]pyridine-2,5-dione
SMILESCC(C)n1c(-c2cccc(N(C)C)c2)c(Br)c2oc(=O)c(Sc3cccc(F)c3)c(O)c2c1=O
InChIInChI=1S/C25H22BrFN2O4S/c1-13(2)29-20(14-7-5-9-16(11-14)28(3)4)19(26)22-18(24(29)31)21(30)23(25(32)33-22)34-17-10-6-8-15(27)12-17/h5-13,30H,1-4H3
InChIKeyACYZLMJGTNEPKJ-UHFFFAOYSA-N
XLogP6.03
TPSA75.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.43
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-[3-(dimethylamino)phenyl]-3-(3-fluorophenyl)sulfanyl-4-hydroxy-6-propan-2-ylpyrano[3,2-c]pyridine-2,5-dione?
The IUPAC name of 8-bromo-7-[3-(dimethylamino)phenyl]-3-(3-fluorophenyl)sulfanyl-4-hydroxy-6-propan-2-ylpyrano[3,2-c]pyridine-2,5-dione (CID 59241783) is 8-bromo-7-[3-(dimethylamino)phenyl]-3-(3-fluorophenyl)sulfanyl-4-hydroxy-6-propan-2-ylpyrano[3,2-c]pyridine-2,5-dione.
What is the SMILES notation for 8-bromo-7-[3-(dimethylamino)phenyl]-3-(3-fluorophenyl)sulfanyl-4-hydroxy-6-propan-2-ylpyrano[3,2-c]pyridine-2,5-dione?
The canonical SMILES for 8-bromo-7-[3-(dimethylamino)phenyl]-3-(3-fluorophenyl)sulfanyl-4-hydroxy-6-propan-2-ylpyrano[3,2-c]pyridine-2,5-dione is CC(C)n1c(-c2cccc(N(C)C)c2)c(Br)c2oc(=O)c(Sc3cccc(F)c3)c(O)c2c1=O.
What is the InChIKey of 8-bromo-7-[3-(dimethylamino)phenyl]-3-(3-fluorophenyl)sulfanyl-4-hydroxy-6-propan-2-ylpyrano[3,2-c]pyridine-2,5-dione?
The InChIKey is ACYZLMJGTNEPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrFN2O4S/c1-13(2)29-20(14-7-5-9-16(11-14)28(3)4)19(26)22-18(24(29)31)21(30)23(25(32)33-22)34-17-10-6-8-15(27)12-17/h5-13,30H,1-4H3.
What are the key properties of 8-bromo-7-[3-(dimethylamino)phenyl]-3-(3-fluorophenyl)sulfanyl-4-hydroxy-6-propan-2-ylpyrano[3,2-c]pyridine-2,5-dione?
8-bromo-7-[3-(dimethylamino)phenyl]-3-(3-fluorophenyl)sulfanyl-4-hydroxy-6-propan-2-ylpyrano[3,2-c]pyridine-2,5-dione has a molecular weight of 545.43 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-[3-(dimethylamino)phenyl]-3-(3-fluorophenyl)sulfanyl-4-hydroxy-6-propan-2-ylpyrano[3,2-c]pyridine-2,5-dione is sourced from PubChem (CID 59241783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).