5-[4-[(1S)-1-[methyl(sulfinato)amino]ethyl]phenyl]-2-oxo-1H-1,8-naphthyridine;hydrochloride

C17H17ClN3O3S- — CID 170349644

IUPAC5-[4-[(1S)-1-[methyl(sulfinato)amino]ethyl]phenyl]-2-oxo-1H-1,8-naphthyridine;hydrochloride
SMILESC[C@@H](c1ccc(-c2ccnc3[nH]c(=O)ccc23)cc1)N(C)S(=O)[O-].Cl
InChIInChI=1S/C17H17N3O3S.ClH/c1-11(20(2)24(22)23)12-3-5-13(6-4-12)14-9-10-18-17-15(14)7-8-16(21)19-17;/h3-11H,1-2H3,(H,22,23)(H,18,19,21);1H/p-1/t11-;/m0./s1
InChIKeyQLTCKJZDCKYKHW-MERQFXBCSA-M
MW378.86 g/mol
LogP2.80
Rot. Bonds4

About 5-[4-[(1S)-1-[methyl(sulfinato)amino]ethyl]phenyl]-2-oxo-1H-1,8-naphthyridine;hydrochloride

5-[4-[(1S)-1-[methyl(sulfinato)amino]ethyl]phenyl]-2-oxo-1H-1,8-naphthyridine;hydrochloride (PubChem CID 170349644) has the molecular formula C17H17ClN3O3S- and a molecular weight of 378.86 g/mol. Its IUPAC name is 5-[4-[(1S)-1-[methyl(sulfinato)amino]ethyl]phenyl]-2-oxo-1H-1,8-naphthyridine;hydrochloride.

Molecular Properties

Compound Name5-[4-[(1S)-1-[methyl(sulfinato)amino]ethyl]phenyl]-2-oxo-1H-1,8-naphthyridine;hydrochloride
PubChem CID170349644
Molecular FormulaC17H17ClN3O3S-
Molecular Weight378.86 g/mol
Exact Mass378.07
IUPAC Name5-[4-[(1S)-1-[methyl(sulfinato)amino]ethyl]phenyl]-2-oxo-1H-1,8-naphthyridine;hydrochloride
SMILESC[C@@H](c1ccc(-c2ccnc3[nH]c(=O)ccc23)cc1)N(C)S(=O)[O-].Cl
InChIInChI=1S/C17H17N3O3S.ClH/c1-11(20(2)24(22)23)12-3-5-13(6-4-12)14-9-10-18-17-15(14)7-8-16(21)19-17;/h3-11H,1-2H3,(H,22,23)(H,18,19,21);1H/p-1/t11-;/m0./s1
InChIKeyQLTCKJZDCKYKHW-MERQFXBCSA-M
XLogP2.80
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(1-aminoethyl)phenyl]-1H-1,8-naphthyridin-2-one
CID 164563764
5-[4-(aminomethyl)phenyl]-1H-1,8-naphthyridin-2-one;hydrochloride
CID 164563738
5-[4-(diethoxyphosphorylmethyl)phenyl]-1H-1,8-naphthyridin-2-one
CID 164563801
5-[3-[2-[methyl(sulfinato)amino]ethyl]anilino]-2-oxo-1H-1,8-naphthyridine;dihydrochloride
CID 170349583
5-[3-fluoro-4-[[methyl(sulfamoyl)amino]methyl]phenyl]-2-oxo-1H-1,8-naphthyridine
CID 164563700
5-[2-fluoro-4-[(sulfinatoamino)methyl]phenyl]-2-oxo-1H-1,8-naphthyridine;hydrochloride
CID 170349595
tert-butyl N-[[4-(7-oxo-8H-1,8-naphthyridin-4-yl)phenyl]methyl]carbamate
CID 164563752
2-oxo-5-[3-(sulfinatoamino)anilino]-1H-1,8-naphthyridine;dihydrochloride
CID 170349625
4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-propan-2-ylbenzenesulfonamide
CID 59744556
5-[4-[(cyclopropylamino)methyl]-3-fluorophenyl]-1H-1,8-naphthyridin-2-one
CID 164563669
5-(5-amino-2-fluorophenyl)-1H-1,8-naphthyridin-2-one
CID 171456884
5-[2,6-difluoro-4-[(sulfinoamino)methyl]phenyl]-2-oxo-1H-1,8-naphthyridine
CID 170349620

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1S)-1-[methyl(sulfinato)amino]ethyl]phenyl]-2-oxo-1H-1,8-naphthyridine;hydrochloride?
The IUPAC name of 5-[4-[(1S)-1-[methyl(sulfinato)amino]ethyl]phenyl]-2-oxo-1H-1,8-naphthyridine;hydrochloride (CID 170349644) is 5-[4-[(1S)-1-[methyl(sulfinato)amino]ethyl]phenyl]-2-oxo-1H-1,8-naphthyridine;hydrochloride.
What is the SMILES notation for 5-[4-[(1S)-1-[methyl(sulfinato)amino]ethyl]phenyl]-2-oxo-1H-1,8-naphthyridine;hydrochloride?
The canonical SMILES for 5-[4-[(1S)-1-[methyl(sulfinato)amino]ethyl]phenyl]-2-oxo-1H-1,8-naphthyridine;hydrochloride is C[C@@H](c1ccc(-c2ccnc3[nH]c(=O)ccc23)cc1)N(C)S(=O)[O-].Cl.
What is the InChIKey of 5-[4-[(1S)-1-[methyl(sulfinato)amino]ethyl]phenyl]-2-oxo-1H-1,8-naphthyridine;hydrochloride?
The InChIKey is QLTCKJZDCKYKHW-MERQFXBCSA-M. The full InChI is InChI=1S/C17H17N3O3S.ClH/c1-11(20(2)24(22)23)12-3-5-13(6-4-12)14-9-10-18-17-15(14)7-8-16(21)19-17;/h3-11H,1-2H3,(H,22,23)(H,18,19,21);1H/p-1/t11-;/m0./s1.
What are the key properties of 5-[4-[(1S)-1-[methyl(sulfinato)amino]ethyl]phenyl]-2-oxo-1H-1,8-naphthyridine;hydrochloride?
5-[4-[(1S)-1-[methyl(sulfinato)amino]ethyl]phenyl]-2-oxo-1H-1,8-naphthyridine;hydrochloride has a molecular weight of 378.86 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(1S)-1-[methyl(sulfinato)amino]ethyl]phenyl]-2-oxo-1H-1,8-naphthyridine;hydrochloride is sourced from PubChem (CID 170349644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).