[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate

C21H21FN2O4S — CID 43031578

IUPAC[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
SMILESCN(CC(=O)NC1CC1)C(=O)COC(=O)/C(=C/c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C21H21FN2O4S/c1-24(12-19(25)23-16-8-9-16)20(26)13-28-21(27)17(18-3-2-10-29-18)11-14-4-6-15(22)7-5-14/h2-7,10-11,16H,8-9,12-13H2,1H3,(H,23,25)/b17-11+
InChIKeySHWUWRBCSZPHLY-GZTJUZNOSA-N
MW416.47 g/mol
LogP2.71
Rot. Bonds8

About [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate

[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate (PubChem CID 43031578) has the molecular formula C21H21FN2O4S and a molecular weight of 416.47 g/mol. Its IUPAC name is [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
PubChem CID43031578
Molecular FormulaC21H21FN2O4S
Molecular Weight416.47 g/mol
Exact Mass416.12
IUPAC Name[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
SMILESCN(CC(=O)NC1CC1)C(=O)COC(=O)/C(=C/c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C21H21FN2O4S/c1-24(12-19(25)23-16-8-9-16)20(26)13-28-21(27)17(18-3-2-10-29-18)11-14-4-6-15(22)7-5-14/h2-7,10-11,16H,8-9,12-13H2,1H3,(H,23,25)/b17-11+
InChIKeySHWUWRBCSZPHLY-GZTJUZNOSA-N
XLogP2.71
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate with MolForge

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Related Compounds

[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 9414507
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
CID 29407018
benzyl (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
CID 8852180
N-[2-[(4-aminocyclohexyl)amino]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 119476525
N-[2-(cyclopropylamino)-2-oxoethyl]-N-methyl-2-thiophen-2-ylacetamide
CID 47013772
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
CID 18280860
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
CID 5134916
ethyl 6-[[3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 71953811
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
CID 2431516
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (Z)-3-(3-methylphenyl)-2-thiophen-2-ylprop-2-enoate
CID 8660788
2-[[2-(2-aminophenoxy)acetyl]-methylamino]-N-cyclopropylacetamide
CID 43572560
(4-nitrophenyl)methyl 3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate
CID 71953807

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate?
The IUPAC name of [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate (CID 43031578) is [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate is CN(CC(=O)NC1CC1)C(=O)COC(=O)/C(=C/c1ccc(F)cc1)c1cccs1.
What is the InChIKey of [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate?
The InChIKey is SHWUWRBCSZPHLY-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H21FN2O4S/c1-24(12-19(25)23-16-8-9-16)20(26)13-28-21(27)17(18-3-2-10-29-18)11-14-4-6-15(22)7-5-14/h2-7,10-11,16H,8-9,12-13H2,1H3,(H,23,25)/b17-11+.
What are the key properties of [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate?
[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate has a molecular weight of 416.47 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (Z)-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 43031578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).