methyl 2-[5-[methyl-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-2-morpholin-4-ylphenyl]acetate

C21H24N2O4S — CID 71029944

IUPACmethyl 2-[5-[methyl-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-2-morpholin-4-ylphenyl]acetate
SMILESCOC(=O)Cc1cc(N(C)C(=O)/C=C/c2cccs2)ccc1N1CCOCC1
InChIInChI=1S/C21H24N2O4S/c1-22(20(24)8-6-18-4-3-13-28-18)17-5-7-19(23-9-11-27-12-10-23)16(14-17)15-21(25)26-2/h3-8,13-14H,9-12,15H2,1-2H3/b8-6+
InChIKeyAXSZGDXQQNCZMN-SOFGYWHQSA-N
MW400.50 g/mol
LogP2.98
Rot. Bonds6

About methyl 2-[5-[methyl-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-2-morpholin-4-ylphenyl]acetate

methyl 2-[5-[methyl-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-2-morpholin-4-ylphenyl]acetate (PubChem CID 71029944) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is methyl 2-[5-[methyl-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-2-morpholin-4-ylphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[methyl-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-2-morpholin-4-ylphenyl]acetate
PubChem CID71029944
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Namemethyl 2-[5-[methyl-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-2-morpholin-4-ylphenyl]acetate
SMILESCOC(=O)Cc1cc(N(C)C(=O)/C=C/c2cccs2)ccc1N1CCOCC1
InChIInChI=1S/C21H24N2O4S/c1-22(20(24)8-6-18-4-3-13-28-18)17-5-7-19(23-9-11-27-12-10-23)16(14-17)15-21(25)26-2/h3-8,13-14H,9-12,15H2,1-2H3/b8-6+
InChIKeyAXSZGDXQQNCZMN-SOFGYWHQSA-N
XLogP2.98
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(E)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-thiophen-2-ylprop-2-enamide
CID 26972999
N-[5-(diethylsulfamoyl)-2-morpholin-4-ylphenyl]-3-thiophen-2-ylprop-2-enamide
CID 4810870
methoxymethane;N-[3-(methoxymethyl)-4-morpholin-4-ylphenyl]-N-methyl-2-morpholin-4-ylacetamide
CID 143227695
methyl 2-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-morpholin-4-ylanilino]acetate
CID 66700410
methyl 2-[propan-2-yl-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]acetate
CID 54942077
N-morpholin-4-yl-3-thiophen-2-ylprop-2-enamide
CID 903687
2-(dimethylamino)-N-(fluoromethyl)-N-[3-(methoxymethyl)-4-morpholin-4-ylphenyl]acetamide
CID 70876654
(E)-1-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 122335201
N-(3-cyano-4-morpholin-4-ylphenyl)-2,2,2-trifluoro-N-methylacetamide
CID 91677372
methyl 2-[2-[(E)-3-thiophen-2-ylprop-2-enoyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 41006596
[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenyl] morpholine-4-carboxylate
CID 6266771
3-ethoxy-4-methoxy-N-methyl-N-[(2-morpholin-4-ylphenyl)methyl]benzamide
CID 31645741

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[methyl-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-2-morpholin-4-ylphenyl]acetate?
The IUPAC name of methyl 2-[5-[methyl-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-2-morpholin-4-ylphenyl]acetate (CID 71029944) is methyl 2-[5-[methyl-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-2-morpholin-4-ylphenyl]acetate.
What is the SMILES notation for methyl 2-[5-[methyl-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-2-morpholin-4-ylphenyl]acetate?
The canonical SMILES for methyl 2-[5-[methyl-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-2-morpholin-4-ylphenyl]acetate is COC(=O)Cc1cc(N(C)C(=O)/C=C/c2cccs2)ccc1N1CCOCC1.
What is the InChIKey of methyl 2-[5-[methyl-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-2-morpholin-4-ylphenyl]acetate?
The InChIKey is AXSZGDXQQNCZMN-SOFGYWHQSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-22(20(24)8-6-18-4-3-13-28-18)17-5-7-19(23-9-11-27-12-10-23)16(14-17)15-21(25)26-2/h3-8,13-14H,9-12,15H2,1-2H3/b8-6+.
What are the key properties of methyl 2-[5-[methyl-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-2-morpholin-4-ylphenyl]acetate?
methyl 2-[5-[methyl-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-2-morpholin-4-ylphenyl]acetate has a molecular weight of 400.50 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[methyl-[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-2-morpholin-4-ylphenyl]acetate is sourced from PubChem (CID 71029944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).