2-[2-[ethyl(oxetan-3-yl)amino]-8-methyl-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetaldehyde;methanol

C22H27N3O4S — CID 155723828

IUPAC2-[2-[ethyl(oxetan-3-yl)amino]-8-methyl-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetaldehyde;methanol
SMILESCCN(c1ccc2c(=O)c3ccc(C)c(SC)c3n(CC=O)c2n1)C1COC1.CO
InChIInChI=1S/C21H23N3O3S.CH4O/c1-4-23(14-11-27-12-14)17-8-7-16-19(26)15-6-5-13(2)20(28-3)18(15)24(9-10-25)21(16)22-17;1-2/h5-8,10,14H,4,9,11-12H2,1-3H3;2H,1H3
InChIKeyFMFHEIVCWSMBFO-UHFFFAOYSA-N
MW429.54 g/mol
LogP2.61
Rot. Bonds6

About 2-[2-[ethyl(oxetan-3-yl)amino]-8-methyl-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetaldehyde;methanol

2-[2-[ethyl(oxetan-3-yl)amino]-8-methyl-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetaldehyde;methanol (PubChem CID 155723828) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is 2-[2-[ethyl(oxetan-3-yl)amino]-8-methyl-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetaldehyde;methanol.

Molecular Properties

Compound Name2-[2-[ethyl(oxetan-3-yl)amino]-8-methyl-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetaldehyde;methanol
PubChem CID155723828
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name2-[2-[ethyl(oxetan-3-yl)amino]-8-methyl-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetaldehyde;methanol
SMILESCCN(c1ccc2c(=O)c3ccc(C)c(SC)c3n(CC=O)c2n1)C1COC1.CO
InChIInChI=1S/C21H23N3O3S.CH4O/c1-4-23(14-11-27-12-14)17-8-7-16-19(26)15-6-5-13(2)20(28-3)18(15)24(9-10-25)21(16)22-17;1-2/h5-8,10,14H,4,9,11-12H2,1-3H3;2H,1H3
InChIKeyFMFHEIVCWSMBFO-UHFFFAOYSA-N
XLogP2.61
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[ethyl(oxetan-3-yl)amino]-8-methyl-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetaldehyde;methanol?
The IUPAC name of 2-[2-[ethyl(oxetan-3-yl)amino]-8-methyl-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetaldehyde;methanol (CID 155723828) is 2-[2-[ethyl(oxetan-3-yl)amino]-8-methyl-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetaldehyde;methanol.
What is the SMILES notation for 2-[2-[ethyl(oxetan-3-yl)amino]-8-methyl-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetaldehyde;methanol?
The canonical SMILES for 2-[2-[ethyl(oxetan-3-yl)amino]-8-methyl-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetaldehyde;methanol is CCN(c1ccc2c(=O)c3ccc(C)c(SC)c3n(CC=O)c2n1)C1COC1.CO.
What is the InChIKey of 2-[2-[ethyl(oxetan-3-yl)amino]-8-methyl-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetaldehyde;methanol?
The InChIKey is FMFHEIVCWSMBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S.CH4O/c1-4-23(14-11-27-12-14)17-8-7-16-19(26)15-6-5-13(2)20(28-3)18(15)24(9-10-25)21(16)22-17;1-2/h5-8,10,14H,4,9,11-12H2,1-3H3;2H,1H3.
What are the key properties of 2-[2-[ethyl(oxetan-3-yl)amino]-8-methyl-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetaldehyde;methanol?
2-[2-[ethyl(oxetan-3-yl)amino]-8-methyl-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetaldehyde;methanol has a molecular weight of 429.54 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[ethyl(oxetan-3-yl)amino]-8-methyl-9-methylsulfanyl-5-oxobenzo[b][1,8]naphthyridin-10-yl]acetaldehyde;methanol is sourced from PubChem (CID 155723828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).