2-[8-chloro-9-methylsulfanyl-2-(oxetan-3-ylidenemethyl)-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid

C19H15ClN2O4S — CID 155287806

IUPAC2-[8-chloro-9-methylsulfanyl-2-(oxetan-3-ylidenemethyl)-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid
SMILESCSc1c(Cl)ccc2c(=O)c3ccc(C=C4COC4)nc3n(CC(=O)O)c12
InChIInChI=1S/C19H15ClN2O4S/c1-27-18-14(20)5-4-12-16(18)22(7-15(23)24)19-13(17(12)25)3-2-11(21-19)6-10-8-26-9-10/h2-6H,7-9H2,1H3,(H,23,24)
InChIKeyXXERPZBCWKJUIG-UHFFFAOYSA-N
MW402.86 g/mol
LogP3.42
Rot. Bonds4

About 2-[8-chloro-9-methylsulfanyl-2-(oxetan-3-ylidenemethyl)-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid

2-[8-chloro-9-methylsulfanyl-2-(oxetan-3-ylidenemethyl)-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid (PubChem CID 155287806) has the molecular formula C19H15ClN2O4S and a molecular weight of 402.86 g/mol. Its IUPAC name is 2-[8-chloro-9-methylsulfanyl-2-(oxetan-3-ylidenemethyl)-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid.

Molecular Properties

Compound Name2-[8-chloro-9-methylsulfanyl-2-(oxetan-3-ylidenemethyl)-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid
PubChem CID155287806
Molecular FormulaC19H15ClN2O4S
Molecular Weight402.86 g/mol
Exact Mass402.04
IUPAC Name2-[8-chloro-9-methylsulfanyl-2-(oxetan-3-ylidenemethyl)-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid
SMILESCSc1c(Cl)ccc2c(=O)c3ccc(C=C4COC4)nc3n(CC(=O)O)c12
InChIInChI=1S/C19H15ClN2O4S/c1-27-18-14(20)5-4-12-16(18)22(7-15(23)24)19-13(17(12)25)3-2-11(21-19)6-10-8-26-9-10/h2-6H,7-9H2,1H3,(H,23,24)
InChIKeyXXERPZBCWKJUIG-UHFFFAOYSA-N
XLogP3.42
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
2-(2-acetyl-8-chloro-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl)acetaldehyde
CID 164840495
2-[3-chloro-6-(4-hydroxyphenyl)-4-methylsulfanyl-9-oxoacridin-10-yl]acetic acid
CID 138658157
ethane;2-[2-[(3-methoxycyclobutyl)-methylamino]-8-methyl-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid
CID 155723895
sodium;8-chloro-2-(dimethylamino)-9-methylsulfanyl-10-(2-oxoethyl)benzo[b][1,8]naphthyridin-5-one;hydroxide
CID 164840534
2-[2-anilino-8-chloro-9-(dimethylamino)-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid
CID 155300811
2-(6-tert-butyl-3-chloro-9-oxo-4-propan-2-ylsulfanylacridin-10-yl)acetic acid
CID 138657930
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
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
2-[2-[ethyl(oxetan-3-yl)amino]-8-methyl-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetaldehyde;methanol
CID 155723828
2-(5,6-dichloro-2,3-dimethyl-9-oxoacridin-10-yl)acetic acid
CID 138658409

Frequently Asked Questions

What is the IUPAC name of 2-[8-chloro-9-methylsulfanyl-2-(oxetan-3-ylidenemethyl)-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid?
The IUPAC name of 2-[8-chloro-9-methylsulfanyl-2-(oxetan-3-ylidenemethyl)-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid (CID 155287806) is 2-[8-chloro-9-methylsulfanyl-2-(oxetan-3-ylidenemethyl)-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid.
What is the SMILES notation for 2-[8-chloro-9-methylsulfanyl-2-(oxetan-3-ylidenemethyl)-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid?
The canonical SMILES for 2-[8-chloro-9-methylsulfanyl-2-(oxetan-3-ylidenemethyl)-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid is CSc1c(Cl)ccc2c(=O)c3ccc(C=C4COC4)nc3n(CC(=O)O)c12.
What is the InChIKey of 2-[8-chloro-9-methylsulfanyl-2-(oxetan-3-ylidenemethyl)-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid?
The InChIKey is XXERPZBCWKJUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O4S/c1-27-18-14(20)5-4-12-16(18)22(7-15(23)24)19-13(17(12)25)3-2-11(21-19)6-10-8-26-9-10/h2-6H,7-9H2,1H3,(H,23,24).
What are the key properties of 2-[8-chloro-9-methylsulfanyl-2-(oxetan-3-ylidenemethyl)-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid?
2-[8-chloro-9-methylsulfanyl-2-(oxetan-3-ylidenemethyl)-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid has a molecular weight of 402.86 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-chloro-9-methylsulfanyl-2-(oxetan-3-ylidenemethyl)-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid is sourced from PubChem (CID 155287806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).