6-(2-aminoethylsulfanyl)-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C15H16F3N3O5S — CID 69453687

IUPAC6-(2-aminoethylsulfanyl)-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(SCCN)cnc21.O=C(O)C(F)(F)F
InChIInChI=1S/C13H15N3O3S.C2HF3O2/c1-2-16-7-10(13(18)19)11(17)9-5-8(20-4-3-14)6-15-12(9)16;3-2(4,5)1(6)7/h5-7H,2-4,14H2,1H3,(H,18,19);(H,6,7)
InChIKeyDQVLGQGOZLHKIQ-UHFFFAOYSA-N
MW407.37 g/mol
LogP1.80
Rot. Bonds5

About 6-(2-aminoethylsulfanyl)-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

6-(2-aminoethylsulfanyl)-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 69453687) has the molecular formula C15H16F3N3O5S and a molecular weight of 407.37 g/mol. Its IUPAC name is 6-(2-aminoethylsulfanyl)-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-(2-aminoethylsulfanyl)-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID69453687
Molecular FormulaC15H16F3N3O5S
Molecular Weight407.37 g/mol
Exact Mass407.08
IUPAC Name6-(2-aminoethylsulfanyl)-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(SCCN)cnc21.O=C(O)C(F)(F)F
InChIInChI=1S/C13H15N3O3S.C2HF3O2/c1-2-16-7-10(13(18)19)11(17)9-5-8(20-4-3-14)6-15-12(9)16;3-2(4,5)1(6)7/h5-7H,2-4,14H2,1H3,(H,18,19);(H,6,7)
InChIKeyDQVLGQGOZLHKIQ-UHFFFAOYSA-N
XLogP1.80
TPSA135.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-(2-aminoethylsulfanyl)-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

1-ethyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 69454492
ethyl 6-aminooxy-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 90120654
6-[3-(2-aminoethylamino)propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
CID 87662977
7-(3-amino-3-methylazetidin-1-yl)-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 10336126
sodium;5-(2-aminoethylsulfanyl)-1-ethyl-8-fluoro-4-oxoquinoline-3-carboxylic acid;hydride
CID 173222260
7-ethyl-2-methyl-4-oxothieno[2,3-b]pyridine-5-carboxylic acid
CID 3045247
3-hydroxypropyl 6-bromo-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 68750807
(6-ethoxycarbonyl-8-ethyl-5-oxo-1,8-naphthyridin-3-yl)boronic acid
CID 140944007
6-(2,3-dihydro-1H-inden-2-yloxy)-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid;ethyl 6-(2,3-dihydro-1H-inden-2-yloxy)-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylate;methane;hydrofluoride
CID 163666721
8-[3-(2-aminoethyl)azetidin-1-yl]-1-ethyl-7,9-difluoro-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 19423814
6-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid
CID 59819428
7-azido-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 10989497

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminoethylsulfanyl)-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-(2-aminoethylsulfanyl)-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 69453687) is 6-(2-aminoethylsulfanyl)-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-(2-aminoethylsulfanyl)-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-(2-aminoethylsulfanyl)-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is CCn1cc(C(=O)O)c(=O)c2cc(SCCN)cnc21.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(2-aminoethylsulfanyl)-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is DQVLGQGOZLHKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S.C2HF3O2/c1-2-16-7-10(13(18)19)11(17)9-5-8(20-4-3-14)6-15-12(9)16;3-2(4,5)1(6)7/h5-7H,2-4,14H2,1H3,(H,18,19);(H,6,7).
What are the key properties of 6-(2-aminoethylsulfanyl)-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
6-(2-aminoethylsulfanyl)-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 407.37 g/mol, XLogP of 1.80, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminoethylsulfanyl)-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69453687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).