1-ethyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid

C18H23N3O5S — CID 69454492

IUPAC1-ethyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(SCCNC(=O)OC(C)(C)C)cnc21
InChIInChI=1S/C18H23N3O5S/c1-5-21-10-13(16(23)24)14(22)12-8-11(9-20-15(12)21)27-7-6-19-17(25)26-18(2,3)4/h8-10H,5-7H2,1-4H3,(H,19,25)(H,23,24)
InChIKeyCINPUXADJALHNV-UHFFFAOYSA-N
MW393.47 g/mol
LogP2.73
Rot. Bonds6

About 1-ethyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid

1-ethyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 69454492) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is 1-ethyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
PubChem CID69454492
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Name1-ethyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(SCCNC(=O)OC(C)(C)C)cnc21
InChIInChI=1S/C18H23N3O5S/c1-5-21-10-13(16(23)24)14(22)12-8-11(9-20-15(12)21)27-7-6-19-17(25)26-18(2,3)4/h8-10H,5-7H2,1-4H3,(H,19,25)(H,23,24)
InChIKeyCINPUXADJALHNV-UHFFFAOYSA-N
XLogP2.73
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-ethyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid with MolForge

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Related Compounds

1-ethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-4-oxoquinoline-3-carboxylic acid
CID 91607578
6-(2-aminoethylsulfanyl)-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 69453687
1-ethyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]ethoxy]-4-oxoquinoline-3-carboxylic acid
CID 68800101
1-ethyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethoxy]-4-oxoquinoline-3-carboxylic acid
CID 69085186
6-[2-[2-(butoxycarbonylamino)ethyl-methylamino]ethylsulfanyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid
CID 69025082
[[1-ethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-4-oxoquinolin-3-yl]-phenylmethyl] formate
CID 174491193
(6-ethoxycarbonyl-8-ethyl-5-oxo-1,8-naphthyridin-3-yl)boronic acid
CID 140944007
ethyl 6-aminooxy-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 90120654
CID 69025781
CID 69025781
6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinoline-3-carboxylic acid
CID 59617630
5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]pyridine-3-carboxylic acid
CID 167741543
3-hydroxypropyl 6-bromo-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 68750807

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 1-ethyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 69454492) is 1-ethyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 1-ethyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(SCCNC(=O)OC(C)(C)C)cnc21.
What is the InChIKey of 1-ethyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is CINPUXADJALHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-5-21-10-13(16(23)24)14(22)12-8-11(9-20-15(12)21)27-7-6-19-17(25)26-18(2,3)4/h8-10H,5-7H2,1-4H3,(H,19,25)(H,23,24).
What are the key properties of 1-ethyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?
1-ethyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 393.47 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 69454492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).