3-(5-amino-2-chloro-4-fluorophenyl)-1-ethyl-7-(2-methylsulfanylethylamino)-1,6-naphthyridin-2-one

C19H20ClFN4OS — CID 86713653

IUPAC3-(5-amino-2-chloro-4-fluorophenyl)-1-ethyl-7-(2-methylsulfanylethylamino)-1,6-naphthyridin-2-one
SMILESCCn1c(=O)c(-c2cc(N)c(F)cc2Cl)cc2cnc(NCCSC)cc21
InChIInChI=1S/C19H20ClFN4OS/c1-3-25-17-9-18(23-4-5-27-2)24-10-11(17)6-13(19(25)26)12-7-16(22)15(21)8-14(12)20/h6-10H,3-5,22H2,1-2H3,(H,23,24)
InChIKeyBLCDPAGFGALDBJ-UHFFFAOYSA-N
MW406.91 g/mol
LogP4.23
Rot. Bonds6

About 3-(5-amino-2-chloro-4-fluorophenyl)-1-ethyl-7-(2-methylsulfanylethylamino)-1,6-naphthyridin-2-one

3-(5-amino-2-chloro-4-fluorophenyl)-1-ethyl-7-(2-methylsulfanylethylamino)-1,6-naphthyridin-2-one (PubChem CID 86713653) has the molecular formula C19H20ClFN4OS and a molecular weight of 406.91 g/mol. Its IUPAC name is 3-(5-amino-2-chloro-4-fluorophenyl)-1-ethyl-7-(2-methylsulfanylethylamino)-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name3-(5-amino-2-chloro-4-fluorophenyl)-1-ethyl-7-(2-methylsulfanylethylamino)-1,6-naphthyridin-2-one
PubChem CID86713653
Molecular FormulaC19H20ClFN4OS
Molecular Weight406.91 g/mol
Exact Mass406.10
IUPAC Name3-(5-amino-2-chloro-4-fluorophenyl)-1-ethyl-7-(2-methylsulfanylethylamino)-1,6-naphthyridin-2-one
SMILESCCn1c(=O)c(-c2cc(N)c(F)cc2Cl)cc2cnc(NCCSC)cc21
InChIInChI=1S/C19H20ClFN4OS/c1-3-25-17-9-18(23-4-5-27-2)24-10-11(17)6-13(19(25)26)12-7-16(22)15(21)8-14(12)20/h6-10H,3-5,22H2,1-2H3,(H,23,24)
InChIKeyBLCDPAGFGALDBJ-UHFFFAOYSA-N
XLogP4.23
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-2-chloro-4-fluorophenyl)-1-ethyl-7-(2-methylsulfanylethylamino)-1,6-naphthyridin-2-one?
The IUPAC name of 3-(5-amino-2-chloro-4-fluorophenyl)-1-ethyl-7-(2-methylsulfanylethylamino)-1,6-naphthyridin-2-one (CID 86713653) is 3-(5-amino-2-chloro-4-fluorophenyl)-1-ethyl-7-(2-methylsulfanylethylamino)-1,6-naphthyridin-2-one.
What is the SMILES notation for 3-(5-amino-2-chloro-4-fluorophenyl)-1-ethyl-7-(2-methylsulfanylethylamino)-1,6-naphthyridin-2-one?
The canonical SMILES for 3-(5-amino-2-chloro-4-fluorophenyl)-1-ethyl-7-(2-methylsulfanylethylamino)-1,6-naphthyridin-2-one is CCn1c(=O)c(-c2cc(N)c(F)cc2Cl)cc2cnc(NCCSC)cc21.
What is the InChIKey of 3-(5-amino-2-chloro-4-fluorophenyl)-1-ethyl-7-(2-methylsulfanylethylamino)-1,6-naphthyridin-2-one?
The InChIKey is BLCDPAGFGALDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN4OS/c1-3-25-17-9-18(23-4-5-27-2)24-10-11(17)6-13(19(25)26)12-7-16(22)15(21)8-14(12)20/h6-10H,3-5,22H2,1-2H3,(H,23,24).
What are the key properties of 3-(5-amino-2-chloro-4-fluorophenyl)-1-ethyl-7-(2-methylsulfanylethylamino)-1,6-naphthyridin-2-one?
3-(5-amino-2-chloro-4-fluorophenyl)-1-ethyl-7-(2-methylsulfanylethylamino)-1,6-naphthyridin-2-one has a molecular weight of 406.91 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-2-chloro-4-fluorophenyl)-1-ethyl-7-(2-methylsulfanylethylamino)-1,6-naphthyridin-2-one is sourced from PubChem (CID 86713653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).