3-(3-fluorophenyl)sulfanyl-4-hydroxy-7-methyl-1,6-bis(prop-2-enyl)-1,6-naphthyridine-2,5-dione

C21H19FN2O3S — CID 59241572

IUPAC3-(3-fluorophenyl)sulfanyl-4-hydroxy-7-methyl-1,6-bis(prop-2-enyl)-1,6-naphthyridine-2,5-dione
SMILESC=CCn1c(C)cc2c(c(O)c(Sc3cccc(F)c3)c(=O)n2CC=C)c1=O
InChIInChI=1S/C21H19FN2O3S/c1-4-9-23-13(3)11-16-17(20(23)26)18(25)19(21(27)24(16)10-5-2)28-15-8-6-7-14(22)12-15/h4-8,11-12,25H,1-2,9-10H2,3H3
InChIKeyRWICIKFOAYLMDX-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.84
Rot. Bonds6

About 3-(3-fluorophenyl)sulfanyl-4-hydroxy-7-methyl-1,6-bis(prop-2-enyl)-1,6-naphthyridine-2,5-dione

3-(3-fluorophenyl)sulfanyl-4-hydroxy-7-methyl-1,6-bis(prop-2-enyl)-1,6-naphthyridine-2,5-dione (PubChem CID 59241572) has the molecular formula C21H19FN2O3S and a molecular weight of 398.46 g/mol. Its IUPAC name is 3-(3-fluorophenyl)sulfanyl-4-hydroxy-7-methyl-1,6-bis(prop-2-enyl)-1,6-naphthyridine-2,5-dione.

Molecular Properties

Compound Name3-(3-fluorophenyl)sulfanyl-4-hydroxy-7-methyl-1,6-bis(prop-2-enyl)-1,6-naphthyridine-2,5-dione
PubChem CID59241572
Molecular FormulaC21H19FN2O3S
Molecular Weight398.46 g/mol
Exact Mass398.11
IUPAC Name3-(3-fluorophenyl)sulfanyl-4-hydroxy-7-methyl-1,6-bis(prop-2-enyl)-1,6-naphthyridine-2,5-dione
SMILESC=CCn1c(C)cc2c(c(O)c(Sc3cccc(F)c3)c(=O)n2CC=C)c1=O
InChIInChI=1S/C21H19FN2O3S/c1-4-9-23-13(3)11-16-17(20(23)26)18(25)19(21(27)24(16)10-5-2)28-15-8-6-7-14(22)12-15/h4-8,11-12,25H,1-2,9-10H2,3H3
InChIKeyRWICIKFOAYLMDX-UHFFFAOYSA-N
XLogP3.84
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)sulfanyl-4-hydroxy-7-methyl-1,6-bis(prop-2-enyl)-1,6-naphthyridine-2,5-dione?
The IUPAC name of 3-(3-fluorophenyl)sulfanyl-4-hydroxy-7-methyl-1,6-bis(prop-2-enyl)-1,6-naphthyridine-2,5-dione (CID 59241572) is 3-(3-fluorophenyl)sulfanyl-4-hydroxy-7-methyl-1,6-bis(prop-2-enyl)-1,6-naphthyridine-2,5-dione.
What is the SMILES notation for 3-(3-fluorophenyl)sulfanyl-4-hydroxy-7-methyl-1,6-bis(prop-2-enyl)-1,6-naphthyridine-2,5-dione?
The canonical SMILES for 3-(3-fluorophenyl)sulfanyl-4-hydroxy-7-methyl-1,6-bis(prop-2-enyl)-1,6-naphthyridine-2,5-dione is C=CCn1c(C)cc2c(c(O)c(Sc3cccc(F)c3)c(=O)n2CC=C)c1=O.
What is the InChIKey of 3-(3-fluorophenyl)sulfanyl-4-hydroxy-7-methyl-1,6-bis(prop-2-enyl)-1,6-naphthyridine-2,5-dione?
The InChIKey is RWICIKFOAYLMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3S/c1-4-9-23-13(3)11-16-17(20(23)26)18(25)19(21(27)24(16)10-5-2)28-15-8-6-7-14(22)12-15/h4-8,11-12,25H,1-2,9-10H2,3H3.
What are the key properties of 3-(3-fluorophenyl)sulfanyl-4-hydroxy-7-methyl-1,6-bis(prop-2-enyl)-1,6-naphthyridine-2,5-dione?
3-(3-fluorophenyl)sulfanyl-4-hydroxy-7-methyl-1,6-bis(prop-2-enyl)-1,6-naphthyridine-2,5-dione has a molecular weight of 398.46 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)sulfanyl-4-hydroxy-7-methyl-1,6-bis(prop-2-enyl)-1,6-naphthyridine-2,5-dione is sourced from PubChem (CID 59241572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).