5-[3-[2-[methyl(sulfinato)amino]ethyl]anilino]-2-oxo-1H-1,8-naphthyridine;dihydrochloride

C17H19Cl2N4O3S- — CID 170349583

IUPAC5-[3-[2-[methyl(sulfinato)amino]ethyl]anilino]-2-oxo-1H-1,8-naphthyridine;dihydrochloride
SMILESCN(CCc1cccc(Nc2ccnc3[nH]c(=O)ccc23)c1)S(=O)[O-].Cl.Cl
InChIInChI=1S/C17H18N4O3S.2ClH/c1-21(25(23)24)10-8-12-3-2-4-13(11-12)19-15-7-9-18-17-14(15)5-6-16(22)20-17;;/h2-7,9,11H,8,10H2,1H3,(H,23,24)(H2,18,19,20,22);2*1H/p-1
InChIKeyRQFVTEIGGMAMAU-UHFFFAOYSA-M
MW430.34 g/mol
LogP2.78
Rot. Bonds6

About 5-[3-[2-[methyl(sulfinato)amino]ethyl]anilino]-2-oxo-1H-1,8-naphthyridine;dihydrochloride

5-[3-[2-[methyl(sulfinato)amino]ethyl]anilino]-2-oxo-1H-1,8-naphthyridine;dihydrochloride (PubChem CID 170349583) has the molecular formula C17H19Cl2N4O3S- and a molecular weight of 430.34 g/mol. Its IUPAC name is 5-[3-[2-[methyl(sulfinato)amino]ethyl]anilino]-2-oxo-1H-1,8-naphthyridine;dihydrochloride.

Molecular Properties

Compound Name5-[3-[2-[methyl(sulfinato)amino]ethyl]anilino]-2-oxo-1H-1,8-naphthyridine;dihydrochloride
PubChem CID170349583
Molecular FormulaC17H19Cl2N4O3S-
Molecular Weight430.34 g/mol
Exact Mass429.06
IUPAC Name5-[3-[2-[methyl(sulfinato)amino]ethyl]anilino]-2-oxo-1H-1,8-naphthyridine;dihydrochloride
SMILESCN(CCc1cccc(Nc2ccnc3[nH]c(=O)ccc23)c1)S(=O)[O-].Cl.Cl
InChIInChI=1S/C17H18N4O3S.2ClH/c1-21(25(23)24)10-8-12-3-2-4-13(11-12)19-15-7-9-18-17-14(15)5-6-16(22)20-17;;/h2-7,9,11H,8,10H2,1H3,(H,23,24)(H2,18,19,20,22);2*1H/p-1
InChIKeyRQFVTEIGGMAMAU-UHFFFAOYSA-M
XLogP2.78
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.34
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-oxo-5-[3-(sulfinatoamino)anilino]-1H-1,8-naphthyridine;dihydrochloride
CID 170349625
5-(2,3-dihydro-1H-inden-5-ylamino)-1H-1,8-naphthyridin-2-one
CID 175746708
5-[4-[(1S)-1-[methyl(sulfinato)amino]ethyl]phenyl]-2-oxo-1H-1,8-naphthyridine;hydrochloride
CID 170349644
5-(2-aminoanilino)-1H-1,8-naphthyridin-2-one
CID 89113718
3-[2-(dimethylamino)ethyl]-N-(4-fluorophenyl)aniline
CID 54480376
N-(3-nitrosophenyl)-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 143384635
3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)benzoic acid
CID 58086793
2-(3-methoxyanilino)-1H-pyrimidin-6-one
CID 716132
N-[3-[2-[cyclopropyl(methyl)amino]ethyl]phenyl]ethanesulfonamide
CID 75510363
4-[2-(N-methylanilino)propylamino]-1H-1,8-naphthyridin-2-one
CID 166383100
9-(3-chloroanilino)-5H-furo[3,2-c][1,8]naphthyridin-4-one
CID 58564245
N-[3-(chloromethyl)phenyl]-3-methylpyridin-4-amine
CID 65027549

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-[methyl(sulfinato)amino]ethyl]anilino]-2-oxo-1H-1,8-naphthyridine;dihydrochloride?
The IUPAC name of 5-[3-[2-[methyl(sulfinato)amino]ethyl]anilino]-2-oxo-1H-1,8-naphthyridine;dihydrochloride (CID 170349583) is 5-[3-[2-[methyl(sulfinato)amino]ethyl]anilino]-2-oxo-1H-1,8-naphthyridine;dihydrochloride.
What is the SMILES notation for 5-[3-[2-[methyl(sulfinato)amino]ethyl]anilino]-2-oxo-1H-1,8-naphthyridine;dihydrochloride?
The canonical SMILES for 5-[3-[2-[methyl(sulfinato)amino]ethyl]anilino]-2-oxo-1H-1,8-naphthyridine;dihydrochloride is CN(CCc1cccc(Nc2ccnc3[nH]c(=O)ccc23)c1)S(=O)[O-].Cl.Cl.
What is the InChIKey of 5-[3-[2-[methyl(sulfinato)amino]ethyl]anilino]-2-oxo-1H-1,8-naphthyridine;dihydrochloride?
The InChIKey is RQFVTEIGGMAMAU-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H18N4O3S.2ClH/c1-21(25(23)24)10-8-12-3-2-4-13(11-12)19-15-7-9-18-17-14(15)5-6-16(22)20-17;;/h2-7,9,11H,8,10H2,1H3,(H,23,24)(H2,18,19,20,22);2*1H/p-1.
What are the key properties of 5-[3-[2-[methyl(sulfinato)amino]ethyl]anilino]-2-oxo-1H-1,8-naphthyridine;dihydrochloride?
5-[3-[2-[methyl(sulfinato)amino]ethyl]anilino]-2-oxo-1H-1,8-naphthyridine;dihydrochloride has a molecular weight of 430.34 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-[methyl(sulfinato)amino]ethyl]anilino]-2-oxo-1H-1,8-naphthyridine;dihydrochloride is sourced from PubChem (CID 170349583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).