methyl (Z)-2-ethyl-4-(1-thiophen-2-ylpropan-2-ylamino)but-2-enoate

C14H21NO2S — CID 103251832

IUPACmethyl (Z)-2-ethyl-4-(1-thiophen-2-ylpropan-2-ylamino)but-2-enoate
SMILESCC/C(=C/CNC(C)Cc1cccs1)C(=O)OC
InChIInChI=1S/C14H21NO2S/c1-4-12(14(16)17-3)7-8-15-11(2)10-13-6-5-9-18-13/h5-7,9,11,15H,4,8,10H2,1-3H3/b12-7-
InChIKeyLLGPLSPETIYURJ-GHXNOFRVSA-N
MW267.39 g/mol
LogP2.78
Rot. Bonds7

About methyl (Z)-2-ethyl-4-(1-thiophen-2-ylpropan-2-ylamino)but-2-enoate

methyl (Z)-2-ethyl-4-(1-thiophen-2-ylpropan-2-ylamino)but-2-enoate (PubChem CID 103251832) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is methyl (Z)-2-ethyl-4-(1-thiophen-2-ylpropan-2-ylamino)but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-ethyl-4-(1-thiophen-2-ylpropan-2-ylamino)but-2-enoate
PubChem CID103251832
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Namemethyl (Z)-2-ethyl-4-(1-thiophen-2-ylpropan-2-ylamino)but-2-enoate
SMILESCC/C(=C/CNC(C)Cc1cccs1)C(=O)OC
InChIInChI=1S/C14H21NO2S/c1-4-12(14(16)17-3)7-8-15-11(2)10-13-6-5-9-18-13/h5-7,9,11,15H,4,8,10H2,1-3H3/b12-7-
InChIKeyLLGPLSPETIYURJ-GHXNOFRVSA-N
XLogP2.78
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-ethyl-4-(1-hydroxypropan-2-ylamino)but-2-enoate
CID 103238289
methyl 2-hydroxy-2-methyl-3-(1-thiophen-2-ylpropan-2-ylamino)propanoate
CID 104644473
3-(1-thiophen-2-ylpropan-2-ylamino)propanoic acid
CID 63291768
N-[2-(1-thiophen-2-ylpropan-2-ylamino)ethyl]acetamide
CID 102673467
N-propyl-1-thiophen-2-ylpropan-2-amine
CID 43692824
(Z)-2-ethyl-4-[[(1S)-1-thiophen-2-ylethyl]amino]but-2-enoic acid
CID 103257800
5-(1-thiophen-2-ylpropan-2-ylamino)pentanoic acid
CID 103251821
methyl (Z)-4-[1-(2-chlorophenyl)ethylamino]-2-ethylbut-2-enoate
CID 103245792
N-butyl-2-(1-thiophen-2-ylpropan-2-ylamino)acetamide
CID 60765676
3-methoxy-2-(1-thiophen-2-ylpropan-2-ylamino)propanoic acid
CID 103251820
N-[2-(3-methoxypropoxy)ethyl]-1-thiophen-2-ylpropan-2-amine
CID 103178999
N-(1-methoxypropan-2-yl)-4-thiophen-2-ylbutanamide
CID 78785345

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-ethyl-4-(1-thiophen-2-ylpropan-2-ylamino)but-2-enoate?
The IUPAC name of methyl (Z)-2-ethyl-4-(1-thiophen-2-ylpropan-2-ylamino)but-2-enoate (CID 103251832) is methyl (Z)-2-ethyl-4-(1-thiophen-2-ylpropan-2-ylamino)but-2-enoate.
What is the SMILES notation for methyl (Z)-2-ethyl-4-(1-thiophen-2-ylpropan-2-ylamino)but-2-enoate?
The canonical SMILES for methyl (Z)-2-ethyl-4-(1-thiophen-2-ylpropan-2-ylamino)but-2-enoate is CC/C(=C/CNC(C)Cc1cccs1)C(=O)OC.
What is the InChIKey of methyl (Z)-2-ethyl-4-(1-thiophen-2-ylpropan-2-ylamino)but-2-enoate?
The InChIKey is LLGPLSPETIYURJ-GHXNOFRVSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-4-12(14(16)17-3)7-8-15-11(2)10-13-6-5-9-18-13/h5-7,9,11,15H,4,8,10H2,1-3H3/b12-7-.
What are the key properties of methyl (Z)-2-ethyl-4-(1-thiophen-2-ylpropan-2-ylamino)but-2-enoate?
methyl (Z)-2-ethyl-4-(1-thiophen-2-ylpropan-2-ylamino)but-2-enoate has a molecular weight of 267.39 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-ethyl-4-(1-thiophen-2-ylpropan-2-ylamino)but-2-enoate is sourced from PubChem (CID 103251832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).