ethane;2-[2-[(3-methoxycyclobutyl)-methylamino]-8-methyl-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid

C24H31N3O4S — CID 155723895

IUPACethane;2-[2-[(3-methoxycyclobutyl)-methylamino]-8-methyl-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid
SMILESCC.COC1CC(N(C)c2ccc3c(=O)c4ccc(C)c(SC)c4n(CC(=O)O)c3n2)C1
InChIInChI=1S/C22H25N3O4S.C2H6/c1-12-5-6-15-19(21(12)30-4)25(11-18(26)27)22-16(20(15)28)7-8-17(23-22)24(2)13-9-14(10-13)29-3;1-2/h5-8,13-14H,9-11H2,1-4H3,(H,26,27);1-2H3
InChIKeyZIHYYQOGHQAWJE-UHFFFAOYSA-N
MW457.60 g/mol
LogP4.30
Rot. Bonds6

About ethane;2-[2-[(3-methoxycyclobutyl)-methylamino]-8-methyl-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid

ethane;2-[2-[(3-methoxycyclobutyl)-methylamino]-8-methyl-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid (PubChem CID 155723895) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is ethane;2-[2-[(3-methoxycyclobutyl)-methylamino]-8-methyl-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid.

Molecular Properties

Compound Nameethane;2-[2-[(3-methoxycyclobutyl)-methylamino]-8-methyl-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid
PubChem CID155723895
Molecular FormulaC24H31N3O4S
Molecular Weight457.60 g/mol
Exact Mass457.20
IUPAC Nameethane;2-[2-[(3-methoxycyclobutyl)-methylamino]-8-methyl-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid
SMILESCC.COC1CC(N(C)c2ccc3c(=O)c4ccc(C)c(SC)c4n(CC(=O)O)c3n2)C1
InChIInChI=1S/C22H25N3O4S.C2H6/c1-12-5-6-15-19(21(12)30-4)25(11-18(26)27)22-16(20(15)28)7-8-17(23-22)24(2)13-9-14(10-13)29-3;1-2/h5-8,13-14H,9-11H2,1-4H3,(H,26,27);1-2H3
InChIKeyZIHYYQOGHQAWJE-UHFFFAOYSA-N
XLogP4.30
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 54.30
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

cesium;carbanide;2-[9-(dimethylamino)-2-[(3-methoxycyclobutyl)-methylamino]-8-methyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid;methylsulfanylmethane
CID 155723921
2-[8-chloro-2-[cyclopropylmethyl-(3-methylcyclobutyl)amino]-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid
CID 167541605
2-[2-[ethyl(oxetan-3-yl)amino]-8-methyl-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetaldehyde;methanol
CID 155723828
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-[(3,3-difluorocyclobutyl)methyl-methylamino]-9-ethylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate
CID 164840519
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-methylcyclobutyl)methylamino]-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate
CID 167655107
sodium;8-chloro-2-(dimethylamino)-9-methylsulfanyl-10-(2-oxoethyl)benzo[b][1,8]naphthyridin-5-one;hydroxide
CID 164840534
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-[4-(dimethylamino)-3,6-dimethyl-9-oxoacridin-10-yl]acetic acid
CID 138657985
ethyl 2-[8-chloro-2-(dimethylamino)-9-ethenyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetate
CID 164840475
3-(N-(3-methoxycyclobutyl)anilino)propanoic acid
CID 106824286

Frequently Asked Questions

What is the IUPAC name of ethane;2-[2-[(3-methoxycyclobutyl)-methylamino]-8-methyl-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid?
The IUPAC name of ethane;2-[2-[(3-methoxycyclobutyl)-methylamino]-8-methyl-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid (CID 155723895) is ethane;2-[2-[(3-methoxycyclobutyl)-methylamino]-8-methyl-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid.
What is the SMILES notation for ethane;2-[2-[(3-methoxycyclobutyl)-methylamino]-8-methyl-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid?
The canonical SMILES for ethane;2-[2-[(3-methoxycyclobutyl)-methylamino]-8-methyl-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid is CC.COC1CC(N(C)c2ccc3c(=O)c4ccc(C)c(SC)c4n(CC(=O)O)c3n2)C1.
What is the InChIKey of ethane;2-[2-[(3-methoxycyclobutyl)-methylamino]-8-methyl-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid?
The InChIKey is ZIHYYQOGHQAWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S.C2H6/c1-12-5-6-15-19(21(12)30-4)25(11-18(26)27)22-16(20(15)28)7-8-17(23-22)24(2)13-9-14(10-13)29-3;1-2/h5-8,13-14H,9-11H2,1-4H3,(H,26,27);1-2H3.
What are the key properties of ethane;2-[2-[(3-methoxycyclobutyl)-methylamino]-8-methyl-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid?
ethane;2-[2-[(3-methoxycyclobutyl)-methylamino]-8-methyl-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid has a molecular weight of 457.60 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[2-[(3-methoxycyclobutyl)-methylamino]-8-methyl-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid is sourced from PubChem (CID 155723895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).