ethyl 7-methylsulfanyl-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate

C13H11F3N2O2S — CID 66601976

IUPACethyl 7-methylsulfanyl-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cc2ccc(SC)nc2nc1C(F)(F)F
InChIInChI=1S/C13H11F3N2O2S/c1-3-20-12(19)8-6-7-4-5-9(21-2)17-11(7)18-10(8)13(14,15)16/h4-6H,3H2,1-2H3
InChIKeyYSQHSKSYWDGYGE-UHFFFAOYSA-N
MW316.30 g/mol
LogP3.55
Rot. Bonds3

About ethyl 7-methylsulfanyl-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate

ethyl 7-methylsulfanyl-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate (PubChem CID 66601976) has the molecular formula C13H11F3N2O2S and a molecular weight of 316.30 g/mol. Its IUPAC name is ethyl 7-methylsulfanyl-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-methylsulfanyl-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate
PubChem CID66601976
Molecular FormulaC13H11F3N2O2S
Molecular Weight316.30 g/mol
Exact Mass316.05
IUPAC Nameethyl 7-methylsulfanyl-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cc2ccc(SC)nc2nc1C(F)(F)F
InChIInChI=1S/C13H11F3N2O2S/c1-3-20-12(19)8-6-7-4-5-9(21-2)17-11(7)18-10(8)13(14,15)16/h4-6H,3H2,1-2H3
InChIKeyYSQHSKSYWDGYGE-UHFFFAOYSA-N
XLogP3.55
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-methyl-1,8-naphthyridine-3-carboxylate
CID 3253354
Ethyl 2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate
CID 2782648
Methyl 2-amino-5,7-dimethyl-1,8-naphthyridine-3-carboxylate
CID 12366629
Ethyl 7-methyl-2-trifluoromethyl-[1,8]-naphthyridine-3-carboxylate
CID 50916913
Ethyl 7-[(2-methylphenyl)methyl]-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate
CID 50916723
Methyl 2-methyl-1,8-naphthyridine-3-carboxylate
CID 153920280
[3-(Trifluoromethyl)phenyl]methyl 2-methyl-1,8-naphthyridine-3-carboxylate
CID 46908485
Ethyl 8-oxido-2-(trifluoromethyl)-1,8-naphthyridin-8-ium-3-carboxylate
CID 54753454
Methyl 2-[methylamino(methylsulfonyl)methyl]-7-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate
CID 66601708
Ethyl 7(1-fluoroethyl)-2-trifluoromethyl-[1,8]-naphthyridine-3-carboxylate
CID 66601744
Methyl 6-fluoro-2-(methoxymethyl)-7-methyl-1,8-naphthyridine-3-carboxylate
CID 66601765
Ethyl 6-fluoro-7-(methylamino)-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate
CID 66601767

Frequently Asked Questions

What is the IUPAC name of ethyl 7-methylsulfanyl-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 7-methylsulfanyl-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate (CID 66601976) is ethyl 7-methylsulfanyl-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 7-methylsulfanyl-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 7-methylsulfanyl-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate is CCOC(=O)c1cc2ccc(SC)nc2nc1C(F)(F)F.
What is the InChIKey of ethyl 7-methylsulfanyl-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate?
The InChIKey is YSQHSKSYWDGYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2S/c1-3-20-12(19)8-6-7-4-5-9(21-2)17-11(7)18-10(8)13(14,15)16/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 7-methylsulfanyl-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate?
ethyl 7-methylsulfanyl-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate has a molecular weight of 316.30 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methylsulfanyl-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 66601976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).