[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate

C27H24N2O6S — CID 3991315

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate
SMILESCOc1ccc2cc(-c3cc(C(=O)OCC(=O)NC4CCS(=O)(=O)C4)c4ccccc4n3)ccc2c1
InChIInChI=1S/C27H24N2O6S/c1-34-21-9-8-17-12-19(7-6-18(17)13-21)25-14-23(22-4-2-3-5-24(22)29-25)27(31)35-15-26(30)28-20-10-11-36(32,33)16-20/h2-9,12-14,20H,10-11,15-16H2,1H3,(H,28,30)
InChIKeyFCZNWTSWQWTZQI-UHFFFAOYSA-N
MW504.56 g/mol
LogP3.52
Rot. Bonds6

About [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate (PubChem CID 3991315) has the molecular formula C27H24N2O6S and a molecular weight of 504.56 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate
PubChem CID3991315
Molecular FormulaC27H24N2O6S
Molecular Weight504.56 g/mol
Exact Mass504.14
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate
SMILESCOc1ccc2cc(-c3cc(C(=O)OCC(=O)NC4CCS(=O)(=O)C4)c4ccccc4n3)ccc2c1
InChIInChI=1S/C27H24N2O6S/c1-34-21-9-8-17-12-19(7-6-18(17)13-21)25-14-23(22-4-2-3-5-24(22)29-25)27(31)35-15-26(30)28-20-10-11-36(32,33)16-20/h2-9,12-14,20H,10-11,15-16H2,1H3,(H,28,30)
InChIKeyFCZNWTSWQWTZQI-UHFFFAOYSA-N
XLogP3.52
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate (CID 3991315) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate is COc1ccc2cc(-c3cc(C(=O)OCC(=O)NC4CCS(=O)(=O)C4)c4ccccc4n3)ccc2c1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate?
The InChIKey is FCZNWTSWQWTZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O6S/c1-34-21-9-8-17-12-19(7-6-18(17)13-21)25-14-23(22-4-2-3-5-24(22)29-25)27(31)35-15-26(30)28-20-10-11-36(32,33)16-20/h2-9,12-14,20H,10-11,15-16H2,1H3,(H,28,30).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate has a molecular weight of 504.56 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)quinoline-4-carboxylate is sourced from PubChem (CID 3991315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).