ethyl 2-[8-chloro-2-[(3-methylcyclobutyl)methylamino]-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate

C23H26ClN3O3S — CID 167655107

IUPACethyl 2-[8-chloro-2-[(3-methylcyclobutyl)methylamino]-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate
SMILESCCOC(=O)Cn1c2nc(NCC3CC(C)C3)ccc2c(=O)c2ccc(Cl)c(SC)c21
InChIInChI=1S/C23H26ClN3O3S/c1-4-30-19(28)12-27-20-15(5-7-17(24)22(20)31-3)21(29)16-6-8-18(26-23(16)27)25-11-14-9-13(2)10-14/h5-8,13-14H,4,9-12H2,1-3H3,(H,25,26)
InChIKeyVLCXKJRLYNCELI-UHFFFAOYSA-N
MW460.00 g/mol
LogP4.95
Rot. Bonds7

About ethyl 2-[8-chloro-2-[(3-methylcyclobutyl)methylamino]-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate

ethyl 2-[8-chloro-2-[(3-methylcyclobutyl)methylamino]-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate (PubChem CID 167655107) has the molecular formula C23H26ClN3O3S and a molecular weight of 460.00 g/mol. Its IUPAC name is ethyl 2-[8-chloro-2-[(3-methylcyclobutyl)methylamino]-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[8-chloro-2-[(3-methylcyclobutyl)methylamino]-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate
PubChem CID167655107
Molecular FormulaC23H26ClN3O3S
Molecular Weight460.00 g/mol
Exact Mass459.14
IUPAC Nameethyl 2-[8-chloro-2-[(3-methylcyclobutyl)methylamino]-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate
SMILESCCOC(=O)Cn1c2nc(NCC3CC(C)C3)ccc2c(=O)c2ccc(Cl)c(SC)c21
InChIInChI=1S/C23H26ClN3O3S/c1-4-30-19(28)12-27-20-15(5-7-17(24)22(20)31-3)21(29)16-6-8-18(26-23(16)27)25-11-14-9-13(2)10-14/h5-8,13-14H,4,9-12H2,1-3H3,(H,25,26)
InChIKeyVLCXKJRLYNCELI-UHFFFAOYSA-N
XLogP4.95
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.00
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-[(3,3-difluorocyclobutyl)methyl-methylamino]-9-ethylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate
CID 164840519
ethyl 2-[8-chloro-9-(methylamino)-5-oxo-2-propan-2-ylbenzo[b][1,8]naphthyridin-10-yl]acetate
CID 155287632
ethyl 2-[8-chloro-9-(dimethylamino)-2-ethyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate
CID 155300910
2-[8-chloro-9-methylsulfanyl-2-(oxetan-3-ylidenemethyl)-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid
CID 155287806
ethyl 2-[8-chloro-2-(dimethylamino)-9-ethenyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate
CID 164840475
2-(2-acetyl-8-chloro-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl)acetaldehyde
CID 164840495
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
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
ethane;2-[2-[(3-methoxycyclobutyl)-methylamino]-8-methyl-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid
CID 155723895
ethyl 2-[6-chloro-5-(dimethylamino)-2-methyl-9-oxoacridin-10-yl]acetate
CID 155297681
sodium;8-chloro-2-(dimethylamino)-9-methylsulfanyl-10-(2-oxoethyl)benzo[b][1,8]naphthyridin-5-one;hydroxide
CID 164840534

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[8-chloro-2-[(3-methylcyclobutyl)methylamino]-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate?
The IUPAC name of ethyl 2-[8-chloro-2-[(3-methylcyclobutyl)methylamino]-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate (CID 167655107) is ethyl 2-[8-chloro-2-[(3-methylcyclobutyl)methylamino]-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate.
What is the SMILES notation for ethyl 2-[8-chloro-2-[(3-methylcyclobutyl)methylamino]-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate?
The canonical SMILES for ethyl 2-[8-chloro-2-[(3-methylcyclobutyl)methylamino]-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate is CCOC(=O)Cn1c2nc(NCC3CC(C)C3)ccc2c(=O)c2ccc(Cl)c(SC)c21.
What is the InChIKey of ethyl 2-[8-chloro-2-[(3-methylcyclobutyl)methylamino]-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate?
The InChIKey is VLCXKJRLYNCELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O3S/c1-4-30-19(28)12-27-20-15(5-7-17(24)22(20)31-3)21(29)16-6-8-18(26-23(16)27)25-11-14-9-13(2)10-14/h5-8,13-14H,4,9-12H2,1-3H3,(H,25,26).
What are the key properties of ethyl 2-[8-chloro-2-[(3-methylcyclobutyl)methylamino]-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate?
ethyl 2-[8-chloro-2-[(3-methylcyclobutyl)methylamino]-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate has a molecular weight of 460.00 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[8-chloro-2-[(3-methylcyclobutyl)methylamino]-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate is sourced from PubChem (CID 167655107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).