sodium;8-chloro-2-(dimethylamino)-9-methylsulfanyl-10-(2-oxoethyl)benzo[b][1,8]naphthyridin-5-one;hydroxide

C17H16ClN3NaO3S- — CID 164840534

IUPACsodium;8-chloro-2-(dimethylamino)-9-methylsulfanyl-10-(2-oxoethyl)benzo[b][1,8]naphthyridin-5-one;hydroxide
SMILESCSc1c(Cl)ccc2c(=O)c3ccc(N(C)C)nc3n(C[C-]=O)c12.[Na+].[OH-]
InChIInChI=1S/C17H15ClN3O2S.Na.H2O/c1-20(2)13-7-5-11-15(23)10-4-6-12(18)16(24-3)14(10)21(8-9-22)17(11)19-13;;/h4-7H,8H2,1-3H3;;1H2/q-1;+1;/p-1
InChIKeyVKPOZKBJNATPAU-UHFFFAOYSA-M
MW400.84 g/mol
LogP-0.07
Rot. Bonds4

About sodium;8-chloro-2-(dimethylamino)-9-methylsulfanyl-10-(2-oxoethyl)benzo[b][1,8]naphthyridin-5-one;hydroxide

sodium;8-chloro-2-(dimethylamino)-9-methylsulfanyl-10-(2-oxoethyl)benzo[b][1,8]naphthyridin-5-one;hydroxide (PubChem CID 164840534) has the molecular formula C17H16ClN3NaO3S- and a molecular weight of 400.84 g/mol. Its IUPAC name is sodium;8-chloro-2-(dimethylamino)-9-methylsulfanyl-10-(2-oxoethyl)benzo[b][1,8]naphthyridin-5-one;hydroxide.

Molecular Properties

Compound Namesodium;8-chloro-2-(dimethylamino)-9-methylsulfanyl-10-(2-oxoethyl)benzo[b][1,8]naphthyridin-5-one;hydroxide
PubChem CID164840534
Molecular FormulaC17H16ClN3NaO3S-
Molecular Weight400.84 g/mol
Exact Mass400.05
IUPAC Namesodium;8-chloro-2-(dimethylamino)-9-methylsulfanyl-10-(2-oxoethyl)benzo[b][1,8]naphthyridin-5-one;hydroxide
SMILESCSc1c(Cl)ccc2c(=O)c3ccc(N(C)C)nc3n(C[C-]=O)c12.[Na+].[OH-]
InChIInChI=1S/C17H15ClN3O2S.Na.H2O/c1-20(2)13-7-5-11-15(23)10-4-6-12(18)16(24-3)14(10)21(8-9-22)17(11)19-13;;/h4-7H,8H2,1-3H3;;1H2/q-1;+1;/p-1
InChIKeyVKPOZKBJNATPAU-UHFFFAOYSA-M
XLogP-0.07
TPSA85.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.84
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze sodium;8-chloro-2-(dimethylamino)-9-methylsulfanyl-10-(2-oxoethyl)benzo[b][1,8]naphthyridin-5-one;hydroxide with MolForge

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Related Compounds

2-(2-acetyl-8-chloro-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl)acetaldehyde
CID 164840495
2-[8-chloro-2-[cyclopropylmethyl-(3-methylcyclobutyl)amino]-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid
CID 167541605
ethyl 2-[8-chloro-2-(dimethylamino)-9-ethenyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate
CID 164840475
2-[8-chloro-9-methylsulfanyl-2-(oxetan-3-ylidenemethyl)-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid
CID 155287806
disodium;1-butylimidazole;2-[8-chloro-2-[2-imidazol-1-ylethyl(methyl)amino]-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate;2-[8-chloro-2-[2-imidazol-1-ylethyl(methyl)amino]-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid;ethyl 2-(2,8-dichloro-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl)acetate;hydroxide
CID 167645295
ethyl 2-[8-chloro-2-[(3,3-difluorocyclobutyl)methyl-methylamino]-9-ethylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate
CID 164840519
disodium;1-butyl-2-methylimidazole;2-[8-chloro-2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate;2-[8-chloro-2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid;ethyl 2-(2,8-dichloro-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl)acetate;methane;hydroxide
CID 167652336
2-[2-[ethyl(oxetan-3-yl)amino]-8-methyl-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetaldehyde;methanol
CID 155723828
ethane;2-[2-[(3-methoxycyclobutyl)-methylamino]-8-methyl-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid
CID 155723895
ethyl 2-[8-chloro-2-[(3-methylcyclobutyl)methylamino]-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate
CID 167655107
2-[3-chloro-6-(4-hydroxyphenyl)-4-methylsulfanyl-9-oxoacridin-10-yl]acetic acid
CID 138658157
ethyl 2-[8-chloro-9-(dimethylamino)-2-ethyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate
CID 155300910

Frequently Asked Questions

What is the IUPAC name of sodium;8-chloro-2-(dimethylamino)-9-methylsulfanyl-10-(2-oxoethyl)benzo[b][1,8]naphthyridin-5-one;hydroxide?
The IUPAC name of sodium;8-chloro-2-(dimethylamino)-9-methylsulfanyl-10-(2-oxoethyl)benzo[b][1,8]naphthyridin-5-one;hydroxide (CID 164840534) is sodium;8-chloro-2-(dimethylamino)-9-methylsulfanyl-10-(2-oxoethyl)benzo[b][1,8]naphthyridin-5-one;hydroxide.
What is the SMILES notation for sodium;8-chloro-2-(dimethylamino)-9-methylsulfanyl-10-(2-oxoethyl)benzo[b][1,8]naphthyridin-5-one;hydroxide?
The canonical SMILES for sodium;8-chloro-2-(dimethylamino)-9-methylsulfanyl-10-(2-oxoethyl)benzo[b][1,8]naphthyridin-5-one;hydroxide is CSc1c(Cl)ccc2c(=O)c3ccc(N(C)C)nc3n(C[C-]=O)c12.[Na+].[OH-].
What is the InChIKey of sodium;8-chloro-2-(dimethylamino)-9-methylsulfanyl-10-(2-oxoethyl)benzo[b][1,8]naphthyridin-5-one;hydroxide?
The InChIKey is VKPOZKBJNATPAU-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H15ClN3O2S.Na.H2O/c1-20(2)13-7-5-11-15(23)10-4-6-12(18)16(24-3)14(10)21(8-9-22)17(11)19-13;;/h4-7H,8H2,1-3H3;;1H2/q-1;+1;/p-1.
What are the key properties of sodium;8-chloro-2-(dimethylamino)-9-methylsulfanyl-10-(2-oxoethyl)benzo[b][1,8]naphthyridin-5-one;hydroxide?
sodium;8-chloro-2-(dimethylamino)-9-methylsulfanyl-10-(2-oxoethyl)benzo[b][1,8]naphthyridin-5-one;hydroxide has a molecular weight of 400.84 g/mol, XLogP of -0.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;8-chloro-2-(dimethylamino)-9-methylsulfanyl-10-(2-oxoethyl)benzo[b][1,8]naphthyridin-5-one;hydroxide is sourced from PubChem (CID 164840534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).