methyl 3-[4-[[4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)morpholin-2-yl]methoxy]phenyl]-3-oxopropanoate

C24H26N2O7S — CID 3812632

IUPACmethyl 3-[4-[[4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)morpholin-2-yl]methoxy]phenyl]-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1ccc(OCC2CN(C(=S)NCc3ccc4c(c3)OCO4)CCO2)cc1
InChIInChI=1S/C24H26N2O7S/c1-29-23(28)11-20(27)17-3-5-18(6-4-17)31-14-19-13-26(8-9-30-19)24(34)25-12-16-2-7-21-22(10-16)33-15-32-21/h2-7,10,19H,8-9,11-15H2,1H3,(H,25,34)
InChIKeyYCWXCLOHLFXSCR-UHFFFAOYSA-N
MW486.55 g/mol
LogP2.32
Rot. Bonds8

About methyl 3-[4-[[4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)morpholin-2-yl]methoxy]phenyl]-3-oxopropanoate

methyl 3-[4-[[4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)morpholin-2-yl]methoxy]phenyl]-3-oxopropanoate (PubChem CID 3812632) has the molecular formula C24H26N2O7S and a molecular weight of 486.55 g/mol. Its IUPAC name is methyl 3-[4-[[4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)morpholin-2-yl]methoxy]phenyl]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[4-[[4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)morpholin-2-yl]methoxy]phenyl]-3-oxopropanoate
PubChem CID3812632
Molecular FormulaC24H26N2O7S
Molecular Weight486.55 g/mol
Exact Mass486.15
IUPAC Namemethyl 3-[4-[[4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)morpholin-2-yl]methoxy]phenyl]-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1ccc(OCC2CN(C(=S)NCc3ccc4c(c3)OCO4)CCO2)cc1
InChIInChI=1S/C24H26N2O7S/c1-29-23(28)11-20(27)17-3-5-18(6-4-17)31-14-19-13-26(8-9-30-19)24(34)25-12-16-2-7-21-22(10-16)33-15-32-21/h2-7,10,19H,8-9,11-15H2,1H3,(H,25,34)
InChIKeyYCWXCLOHLFXSCR-UHFFFAOYSA-N
XLogP2.32
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 3-[4-[[4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)morpholin-2-yl]methoxy]phenyl]-3-oxopropanoate with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,5-difluorophenoxy)methyl]morpholine-4-carbothioamide
CID 3866777
N-(1,3-benzodioxol-5-ylmethyl)-2-(quinazolin-4-yloxymethyl)morpholine-4-carbothioamide
CID 3372354
methyl 5-[[4-(1,3-benzodioxol-5-ylcarbamothioyl)morpholin-2-yl]methoxy]pyridine-3-carboxylate
CID 3691225
methyl (2R)-4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)thiomorpholine-2-carboxylate
CID 9053878
methyl 3-[4-[[4-(6-bromopyridine-2-carbonyl)morpholin-2-yl]methoxy]phenyl]-3-oxopropanoate
CID 3846581
[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-phenylmethanone
CID 46156758
N-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1-carbothioamide
CID 43384686
ethyl 1-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperidine-3-carboxylate
CID 23995673
methyl 3-oxo-3-[4-[[4-(1,3-thiazol-2-ylmethyl)morpholin-2-yl]methoxy]phenyl]propanoate
CID 3865004
(4aS,8aS)-N-(1,3-benzodioxol-5-ylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide
CID 8724710
methyl 3-[4-[[4-[(5-methylsulfanylthiophen-2-yl)methyl]morpholin-2-yl]methoxy]phenyl]-3-oxopropanoate
CID 3678633
1-[2-(1,3-benzodioxol-5-yloxymethyl)morpholin-4-yl]-4-(4-chlorophenoxy)butan-1-one
CID 74229061

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)morpholin-2-yl]methoxy]phenyl]-3-oxopropanoate?
The IUPAC name of methyl 3-[4-[[4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)morpholin-2-yl]methoxy]phenyl]-3-oxopropanoate (CID 3812632) is methyl 3-[4-[[4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)morpholin-2-yl]methoxy]phenyl]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[4-[[4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)morpholin-2-yl]methoxy]phenyl]-3-oxopropanoate?
The canonical SMILES for methyl 3-[4-[[4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)morpholin-2-yl]methoxy]phenyl]-3-oxopropanoate is COC(=O)CC(=O)c1ccc(OCC2CN(C(=S)NCc3ccc4c(c3)OCO4)CCO2)cc1.
What is the InChIKey of methyl 3-[4-[[4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)morpholin-2-yl]methoxy]phenyl]-3-oxopropanoate?
The InChIKey is YCWXCLOHLFXSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O7S/c1-29-23(28)11-20(27)17-3-5-18(6-4-17)31-14-19-13-26(8-9-30-19)24(34)25-12-16-2-7-21-22(10-16)33-15-32-21/h2-7,10,19H,8-9,11-15H2,1H3,(H,25,34).
What are the key properties of methyl 3-[4-[[4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)morpholin-2-yl]methoxy]phenyl]-3-oxopropanoate?
methyl 3-[4-[[4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)morpholin-2-yl]methoxy]phenyl]-3-oxopropanoate has a molecular weight of 486.55 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)morpholin-2-yl]methoxy]phenyl]-3-oxopropanoate is sourced from PubChem (CID 3812632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).