methyl 1-[2-(morpholine-4-carbonyl)-1,1-dioxo-1-benzothiophen-3-yl]piperidine-4-carboxylate

C20H24N2O6S — CID 16766636

IUPACmethyl 1-[2-(morpholine-4-carbonyl)-1,1-dioxo-1-benzothiophen-3-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C2=C(C(=O)N3CCOCC3)S(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C20H24N2O6S/c1-27-20(24)14-6-8-21(9-7-14)17-15-4-2-3-5-16(15)29(25,26)18(17)19(23)22-10-12-28-13-11-22/h2-5,14H,6-13H2,1H3
InChIKeySBFFNHPXLFMUMO-UHFFFAOYSA-N
MW420.49 g/mol
LogP0.89
Rot. Bonds3

About methyl 1-[2-(morpholine-4-carbonyl)-1,1-dioxo-1-benzothiophen-3-yl]piperidine-4-carboxylate

methyl 1-[2-(morpholine-4-carbonyl)-1,1-dioxo-1-benzothiophen-3-yl]piperidine-4-carboxylate (PubChem CID 16766636) has the molecular formula C20H24N2O6S and a molecular weight of 420.49 g/mol. Its IUPAC name is methyl 1-[2-(morpholine-4-carbonyl)-1,1-dioxo-1-benzothiophen-3-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(morpholine-4-carbonyl)-1,1-dioxo-1-benzothiophen-3-yl]piperidine-4-carboxylate
PubChem CID16766636
Molecular FormulaC20H24N2O6S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC Namemethyl 1-[2-(morpholine-4-carbonyl)-1,1-dioxo-1-benzothiophen-3-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C2=C(C(=O)N3CCOCC3)S(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C20H24N2O6S/c1-27-20(24)14-6-8-21(9-7-14)17-15-4-2-3-5-16(15)29(25,26)18(17)19(23)22-10-12-28-13-11-22/h2-5,14H,6-13H2,1H3
InChIKeySBFFNHPXLFMUMO-UHFFFAOYSA-N
XLogP0.89
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 1-[2-(morpholine-4-carbonyl)-1,1-dioxo-1-benzothiophen-3-yl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 3-morpholin-4-yl-1,1-dioxo-1-benzothiophene-2-carboxylate
CID 16767308
methyl 1-(2-fluorophenyl)piperidine-4-carboxylate
CID 117028042
methyl 1-(2-bromophenyl)pyrrolidine-3-carboxylate
CID 117028374
(1-morpholin-4-yl-1-oxopropan-2-yl) 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55998836
methyl 1-(4-phenoxybenzoyl)piperidine-4-carboxylate
CID 26865644
methyl 3-(morpholine-4-carbonyl)-2,4-diphenylcyclobutane-1-carboxylate
CID 646595
[1-(3-methoxyphenyl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 11573068
methyl 1-(2-morpholin-4-ylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 50878785
(1-morpholin-4-yl-1-oxopropan-2-yl) 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 55379719
methyl 1-(2,3-dihydroxybenzoyl)piperidine-4-carboxylate
CID 114343728
methyl 1-[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]piperidine-4-carboxylate
CID 3903323
methyl 1-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperidine-4-carboxylate
CID 717639

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(morpholine-4-carbonyl)-1,1-dioxo-1-benzothiophen-3-yl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-(morpholine-4-carbonyl)-1,1-dioxo-1-benzothiophen-3-yl]piperidine-4-carboxylate (CID 16766636) is methyl 1-[2-(morpholine-4-carbonyl)-1,1-dioxo-1-benzothiophen-3-yl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(morpholine-4-carbonyl)-1,1-dioxo-1-benzothiophen-3-yl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-(morpholine-4-carbonyl)-1,1-dioxo-1-benzothiophen-3-yl]piperidine-4-carboxylate is COC(=O)C1CCN(C2=C(C(=O)N3CCOCC3)S(=O)(=O)c3ccccc32)CC1.
What is the InChIKey of methyl 1-[2-(morpholine-4-carbonyl)-1,1-dioxo-1-benzothiophen-3-yl]piperidine-4-carboxylate?
The InChIKey is SBFFNHPXLFMUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6S/c1-27-20(24)14-6-8-21(9-7-14)17-15-4-2-3-5-16(15)29(25,26)18(17)19(23)22-10-12-28-13-11-22/h2-5,14H,6-13H2,1H3.
What are the key properties of methyl 1-[2-(morpholine-4-carbonyl)-1,1-dioxo-1-benzothiophen-3-yl]piperidine-4-carboxylate?
methyl 1-[2-(morpholine-4-carbonyl)-1,1-dioxo-1-benzothiophen-3-yl]piperidine-4-carboxylate has a molecular weight of 420.49 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(morpholine-4-carbonyl)-1,1-dioxo-1-benzothiophen-3-yl]piperidine-4-carboxylate is sourced from PubChem (CID 16766636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).