[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate

C16H20N2O4S — CID 8640962

IUPAC[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OCC(=O)N(C)CC(=O)NC2CC2)s1
InChIInChI=1S/C16H20N2O4S/c1-11-3-6-13(23-11)7-8-16(21)22-10-15(20)18(2)9-14(19)17-12-4-5-12/h3,6-8,12H,4-5,9-10H2,1-2H3,(H,17,19)/b8-7+
InChIKeySKPQRYQJEIJONR-BQYQJAHWSA-N
MW336.41 g/mol
LogP1.35
Rot. Bonds7

About [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate

[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate (PubChem CID 8640962) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
PubChem CID8640962
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
SMILESCc1ccc(/C=C/C(=O)OCC(=O)N(C)CC(=O)NC2CC2)s1
InChIInChI=1S/C16H20N2O4S/c1-11-3-6-13(23-11)7-8-16(21)22-10-15(20)18(2)9-14(19)17-12-4-5-12/h3,6-8,12H,4-5,9-10H2,1-2H3,(H,17,19)/b8-7+
InChIKeySKPQRYQJEIJONR-BQYQJAHWSA-N
XLogP1.35
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-thiophen-3-ylacetate
CID 9417359
[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666511
2-[[2-(2-aminophenoxy)acetyl]-methylamino]-N-cyclopropylacetamide
CID 43572560
[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
CID 8639942
N-cyclopentyl-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 78909471
(E)-N-cycloheptyl-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 9427568
[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] naphthalene-2-carboxylate
CID 9416612
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 31674517
[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 55424053
[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 9414507
[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-ethoxybenzoate
CID 9417725
2-[[2-(2-aminoethoxy)acetyl]-methylamino]-N-cyclopropylacetamide
CID 79473534

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate?
The IUPAC name of [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate (CID 8640962) is [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate.
What is the SMILES notation for [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate?
The canonical SMILES for [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate is Cc1ccc(/C=C/C(=O)OCC(=O)N(C)CC(=O)NC2CC2)s1.
What is the InChIKey of [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate?
The InChIKey is SKPQRYQJEIJONR-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-11-3-6-13(23-11)7-8-16(21)22-10-15(20)18(2)9-14(19)17-12-4-5-12/h3,6-8,12H,4-5,9-10H2,1-2H3,(H,17,19)/b8-7+.
What are the key properties of [2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate?
[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate has a molecular weight of 336.41 g/mol, XLogP of 1.35, 7 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] (E)-3-(5-methylthiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 8640962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).