2-[(1-ethyl-2-oxo-1,8-naphthyridine-3-carbonyl)amino]benzenethiolate

C17H14N3O2S- — CID 135782783

IUPAC2-[(1-ethyl-2-oxo-1,8-naphthyridine-3-carbonyl)amino]benzenethiolate
SMILESCCn1c(=O)c(C(=O)Nc2ccccc2[S-])cc2cccnc21
InChIInChI=1S/C17H15N3O2S/c1-2-20-15-11(6-5-9-18-15)10-12(17(20)22)16(21)19-13-7-3-4-8-14(13)23/h3-10,23H,2H2,1H3,(H,19,21)/p-1
InChIKeyAGBHSXAHLPCXHT-UHFFFAOYSA-M
MW324.39 g/mol
LogP2.57
Rot. Bonds3

About 2-[(1-ethyl-2-oxo-1,8-naphthyridine-3-carbonyl)amino]benzenethiolate

2-[(1-ethyl-2-oxo-1,8-naphthyridine-3-carbonyl)amino]benzenethiolate (PubChem CID 135782783) has the molecular formula C17H14N3O2S- and a molecular weight of 324.39 g/mol. Its IUPAC name is 2-[(1-ethyl-2-oxo-1,8-naphthyridine-3-carbonyl)amino]benzenethiolate.

Molecular Properties

Compound Name2-[(1-ethyl-2-oxo-1,8-naphthyridine-3-carbonyl)amino]benzenethiolate
PubChem CID135782783
Molecular FormulaC17H14N3O2S-
Molecular Weight324.39 g/mol
Exact Mass324.08
IUPAC Name2-[(1-ethyl-2-oxo-1,8-naphthyridine-3-carbonyl)amino]benzenethiolate
SMILESCCn1c(=O)c(C(=O)Nc2ccccc2[S-])cc2cccnc21
InChIInChI=1S/C17H15N3O2S/c1-2-20-15-11(6-5-9-18-15)10-12(17(20)22)16(21)19-13-7-3-4-8-14(13)23/h3-10,23H,2H2,1H3,(H,19,21)/p-1
InChIKeyAGBHSXAHLPCXHT-UHFFFAOYSA-M
XLogP2.57
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethyl-2-oxo-1,8-naphthyridine-3-carbonyl)amino]benzenethiolate?
The IUPAC name of 2-[(1-ethyl-2-oxo-1,8-naphthyridine-3-carbonyl)amino]benzenethiolate (CID 135782783) is 2-[(1-ethyl-2-oxo-1,8-naphthyridine-3-carbonyl)amino]benzenethiolate.
What is the SMILES notation for 2-[(1-ethyl-2-oxo-1,8-naphthyridine-3-carbonyl)amino]benzenethiolate?
The canonical SMILES for 2-[(1-ethyl-2-oxo-1,8-naphthyridine-3-carbonyl)amino]benzenethiolate is CCn1c(=O)c(C(=O)Nc2ccccc2[S-])cc2cccnc21.
What is the InChIKey of 2-[(1-ethyl-2-oxo-1,8-naphthyridine-3-carbonyl)amino]benzenethiolate?
The InChIKey is AGBHSXAHLPCXHT-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H15N3O2S/c1-2-20-15-11(6-5-9-18-15)10-12(17(20)22)16(21)19-13-7-3-4-8-14(13)23/h3-10,23H,2H2,1H3,(H,19,21)/p-1.
What are the key properties of 2-[(1-ethyl-2-oxo-1,8-naphthyridine-3-carbonyl)amino]benzenethiolate?
2-[(1-ethyl-2-oxo-1,8-naphthyridine-3-carbonyl)amino]benzenethiolate has a molecular weight of 324.39 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethyl-2-oxo-1,8-naphthyridine-3-carbonyl)amino]benzenethiolate is sourced from PubChem (CID 135782783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).