methyl 3-[4-[[4-[(5-methylsulfanylthiophen-2-yl)methyl]morpholin-2-yl]methoxy]phenyl]-3-oxopropanoate

C21H25NO5S2 — CID 3678633

IUPACmethyl 3-[4-[[4-[(5-methylsulfanylthiophen-2-yl)methyl]morpholin-2-yl]methoxy]phenyl]-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1ccc(OCC2CN(Cc3ccc(SC)s3)CCO2)cc1
InChIInChI=1S/C21H25NO5S2/c1-25-20(24)11-19(23)15-3-5-16(6-4-15)27-14-17-12-22(9-10-26-17)13-18-7-8-21(28-2)29-18/h3-8,17H,9-14H2,1-2H3
InChIKeyDJJCXXDIRHAVCZ-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.50
Rot. Bonds9

About methyl 3-[4-[[4-[(5-methylsulfanylthiophen-2-yl)methyl]morpholin-2-yl]methoxy]phenyl]-3-oxopropanoate

methyl 3-[4-[[4-[(5-methylsulfanylthiophen-2-yl)methyl]morpholin-2-yl]methoxy]phenyl]-3-oxopropanoate (PubChem CID 3678633) has the molecular formula C21H25NO5S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is methyl 3-[4-[[4-[(5-methylsulfanylthiophen-2-yl)methyl]morpholin-2-yl]methoxy]phenyl]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[4-[[4-[(5-methylsulfanylthiophen-2-yl)methyl]morpholin-2-yl]methoxy]phenyl]-3-oxopropanoate
PubChem CID3678633
Molecular FormulaC21H25NO5S2
Molecular Weight435.57 g/mol
Exact Mass435.12
IUPAC Namemethyl 3-[4-[[4-[(5-methylsulfanylthiophen-2-yl)methyl]morpholin-2-yl]methoxy]phenyl]-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1ccc(OCC2CN(Cc3ccc(SC)s3)CCO2)cc1
InChIInChI=1S/C21H25NO5S2/c1-25-20(24)11-19(23)15-3-5-16(6-4-15)27-14-17-12-22(9-10-26-17)13-18-7-8-21(28-2)29-18/h3-8,17H,9-14H2,1-2H3
InChIKeyDJJCXXDIRHAVCZ-UHFFFAOYSA-N
XLogP3.50
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[4-[(5-methylsulfanylthiophen-2-yl)methyl]morpholin-2-yl]methoxy]phenyl]-3-oxopropanoate?
The IUPAC name of methyl 3-[4-[[4-[(5-methylsulfanylthiophen-2-yl)methyl]morpholin-2-yl]methoxy]phenyl]-3-oxopropanoate (CID 3678633) is methyl 3-[4-[[4-[(5-methylsulfanylthiophen-2-yl)methyl]morpholin-2-yl]methoxy]phenyl]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[4-[[4-[(5-methylsulfanylthiophen-2-yl)methyl]morpholin-2-yl]methoxy]phenyl]-3-oxopropanoate?
The canonical SMILES for methyl 3-[4-[[4-[(5-methylsulfanylthiophen-2-yl)methyl]morpholin-2-yl]methoxy]phenyl]-3-oxopropanoate is COC(=O)CC(=O)c1ccc(OCC2CN(Cc3ccc(SC)s3)CCO2)cc1.
What is the InChIKey of methyl 3-[4-[[4-[(5-methylsulfanylthiophen-2-yl)methyl]morpholin-2-yl]methoxy]phenyl]-3-oxopropanoate?
The InChIKey is DJJCXXDIRHAVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5S2/c1-25-20(24)11-19(23)15-3-5-16(6-4-15)27-14-17-12-22(9-10-26-17)13-18-7-8-21(28-2)29-18/h3-8,17H,9-14H2,1-2H3.
What are the key properties of methyl 3-[4-[[4-[(5-methylsulfanylthiophen-2-yl)methyl]morpholin-2-yl]methoxy]phenyl]-3-oxopropanoate?
methyl 3-[4-[[4-[(5-methylsulfanylthiophen-2-yl)methyl]morpholin-2-yl]methoxy]phenyl]-3-oxopropanoate has a molecular weight of 435.57 g/mol, XLogP of 3.50, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[4-[(5-methylsulfanylthiophen-2-yl)methyl]morpholin-2-yl]methoxy]phenyl]-3-oxopropanoate is sourced from PubChem (CID 3678633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).