2-(2-acetyl-8-chloro-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl)acetaldehyde

C17H13ClN2O3S — CID 164840495

IUPAC2-(2-acetyl-8-chloro-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl)acetaldehyde
SMILESCSc1c(Cl)ccc2c(=O)c3ccc(C(C)=O)nc3n(CC=O)c12
InChIInChI=1S/C17H13ClN2O3S/c1-9(22)13-6-4-11-15(23)10-3-5-12(18)16(24-2)14(10)20(7-8-21)17(11)19-13/h3-6,8H,7H2,1-2H3
InChIKeyUSHGFGGYRMJAPV-UHFFFAOYSA-N
MW360.82 g/mol
LogP3.33
Rot. Bonds4

About 2-(2-acetyl-8-chloro-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl)acetaldehyde

2-(2-acetyl-8-chloro-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl)acetaldehyde (PubChem CID 164840495) has the molecular formula C17H13ClN2O3S and a molecular weight of 360.82 g/mol. Its IUPAC name is 2-(2-acetyl-8-chloro-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl)acetaldehyde.

Molecular Properties

Compound Name2-(2-acetyl-8-chloro-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl)acetaldehyde
PubChem CID164840495
Molecular FormulaC17H13ClN2O3S
Molecular Weight360.82 g/mol
Exact Mass360.03
IUPAC Name2-(2-acetyl-8-chloro-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl)acetaldehyde
SMILESCSc1c(Cl)ccc2c(=O)c3ccc(C(C)=O)nc3n(CC=O)c12
InChIInChI=1S/C17H13ClN2O3S/c1-9(22)13-6-4-11-15(23)10-3-5-12(18)16(24-2)14(10)20(7-8-21)17(11)19-13/h3-6,8H,7H2,1-2H3
InChIKeyUSHGFGGYRMJAPV-UHFFFAOYSA-N
XLogP3.33
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium;8-chloro-2-(dimethylamino)-9-methylsulfanyl-10-(2-oxoethyl)benzo[b][1,8]naphthyridin-5-one;hydroxide
CID 164840534
2-[8-chloro-9-methylsulfanyl-2-(oxetan-3-ylidenemethyl)-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetic acid
CID 155287806
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
8-chloro-9-ethoxy-10-ethyl-2-propanoylbenzo[b][1,8]naphthyridin-5-one
CID 155301030
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
7-acetyl-4-(3-chlorophenyl)-1-ethylpyrido[2,3-d]pyrimidin-2-one
CID 23284488
2-[9-(dimethylamino)-6-hydroxy-2,8-dimethyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetaldehyde
CID 155723907
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
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

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-8-chloro-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl)acetaldehyde?
The IUPAC name of 2-(2-acetyl-8-chloro-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl)acetaldehyde (CID 164840495) is 2-(2-acetyl-8-chloro-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl)acetaldehyde.
What is the SMILES notation for 2-(2-acetyl-8-chloro-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl)acetaldehyde?
The canonical SMILES for 2-(2-acetyl-8-chloro-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl)acetaldehyde is CSc1c(Cl)ccc2c(=O)c3ccc(C(C)=O)nc3n(CC=O)c12.
What is the InChIKey of 2-(2-acetyl-8-chloro-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl)acetaldehyde?
The InChIKey is USHGFGGYRMJAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O3S/c1-9(22)13-6-4-11-15(23)10-3-5-12(18)16(24-2)14(10)20(7-8-21)17(11)19-13/h3-6,8H,7H2,1-2H3.
What are the key properties of 2-(2-acetyl-8-chloro-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl)acetaldehyde?
2-(2-acetyl-8-chloro-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl)acetaldehyde has a molecular weight of 360.82 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-8-chloro-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl)acetaldehyde is sourced from PubChem (CID 164840495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).