6-(4-sulfanylbenzoyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one

C15H18N2O2S — CID 107033208

IUPAC6-(4-sulfanylbenzoyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one
SMILESO=C1CCC2CN(C(=O)c3ccc(S)cc3)CCC2N1
InChIInChI=1S/C15H18N2O2S/c18-14-6-3-11-9-17(8-7-13(11)16-14)15(19)10-1-4-12(20)5-2-10/h1-2,4-5,11,13,20H,3,6-9H2,(H,16,18)
InChIKeyXNFJDNMIESWXCW-UHFFFAOYSA-N
MW290.39 g/mol
LogP1.72
Rot. Bonds1

About 6-(4-sulfanylbenzoyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one

6-(4-sulfanylbenzoyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one (PubChem CID 107033208) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 6-(4-sulfanylbenzoyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name6-(4-sulfanylbenzoyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one
PubChem CID107033208
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name6-(4-sulfanylbenzoyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one
SMILESO=C1CCC2CN(C(=O)c3ccc(S)cc3)CCC2N1
InChIInChI=1S/C15H18N2O2S/c18-14-6-3-11-9-17(8-7-13(11)16-14)15(19)10-1-4-12(20)5-2-10/h1-2,4-5,11,13,20H,3,6-9H2,(H,16,18)
InChIKeyXNFJDNMIESWXCW-UHFFFAOYSA-N
XLogP1.72
TPSA49.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 6-(4-sulfanylbenzoyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(3-bromo-5-methylbenzoyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one
CID 104852905
6-(2-sulfanylpropanoyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one
CID 107033206
6-(2-amino-5-chloropyridine-4-carbonyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one
CID 114924225
N-methyl-2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbothioamide
CID 116509600
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-sulfanylphenyl)methanone
CID 107023397
[3-(diethylamino)pyrrolidin-1-yl]-(4-sulfanylphenyl)methanone
CID 107029366
6-[(2R)-piperidine-2-carbonyl]-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one
CID 104914426
6-bromo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one
CID 174453871
(2S)-2-hydroxy-4-[(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)amino]butanoic acid
CID 107840639
6-[2-(triazol-1-yl)acetyl]-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one
CID 115348360
4-(4-sulfanylbenzoyl)piperazin-2-one
CID 107021530
6-[4-amino-2-(methylamino)-1,3-thiazole-5-carbonyl]-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one
CID 116671806

Frequently Asked Questions

What is the IUPAC name of 6-(4-sulfanylbenzoyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one?
The IUPAC name of 6-(4-sulfanylbenzoyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one (CID 107033208) is 6-(4-sulfanylbenzoyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one.
What is the SMILES notation for 6-(4-sulfanylbenzoyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one?
The canonical SMILES for 6-(4-sulfanylbenzoyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one is O=C1CCC2CN(C(=O)c3ccc(S)cc3)CCC2N1.
What is the InChIKey of 6-(4-sulfanylbenzoyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one?
The InChIKey is XNFJDNMIESWXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c18-14-6-3-11-9-17(8-7-13(11)16-14)15(19)10-1-4-12(20)5-2-10/h1-2,4-5,11,13,20H,3,6-9H2,(H,16,18).
What are the key properties of 6-(4-sulfanylbenzoyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one?
6-(4-sulfanylbenzoyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one has a molecular weight of 290.39 g/mol, XLogP of 1.72, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-sulfanylbenzoyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one is sourced from PubChem (CID 107033208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).