methyl (E)-4-[[5-(oxolan-2-yl)thiophene-2-carbonyl]amino]but-2-enoate

C14H17NO4S — CID 90675746

IUPACmethyl (E)-4-[[5-(oxolan-2-yl)thiophene-2-carbonyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)c1ccc(C2CCCO2)s1
InChIInChI=1S/C14H17NO4S/c1-18-13(16)5-2-8-15-14(17)12-7-6-11(20-12)10-4-3-9-19-10/h2,5-7,10H,3-4,8-9H2,1H3,(H,15,17)/b5-2+
InChIKeyJONXZCWGCGGMLP-GORDUTHDSA-N
MW295.36 g/mol
LogP2.06
Rot. Bonds5

About methyl (E)-4-[[5-(oxolan-2-yl)thiophene-2-carbonyl]amino]but-2-enoate

methyl (E)-4-[[5-(oxolan-2-yl)thiophene-2-carbonyl]amino]but-2-enoate (PubChem CID 90675746) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is methyl (E)-4-[[5-(oxolan-2-yl)thiophene-2-carbonyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[[5-(oxolan-2-yl)thiophene-2-carbonyl]amino]but-2-enoate
PubChem CID90675746
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Namemethyl (E)-4-[[5-(oxolan-2-yl)thiophene-2-carbonyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)c1ccc(C2CCCO2)s1
InChIInChI=1S/C14H17NO4S/c1-18-13(16)5-2-8-15-14(17)12-7-6-11(20-12)10-4-3-9-19-10/h2,5-7,10H,3-4,8-9H2,1H3,(H,15,17)/b5-2+
InChIKeyJONXZCWGCGGMLP-GORDUTHDSA-N
XLogP2.06
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.06
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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[[5-(oxolan-2-yl)thiophene-2-carbonyl]amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[[5-(oxolan-2-yl)thiophene-2-carbonyl]amino]but-2-enoate (CID 90675746) is methyl (E)-4-[[5-(oxolan-2-yl)thiophene-2-carbonyl]amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[[5-(oxolan-2-yl)thiophene-2-carbonyl]amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[[5-(oxolan-2-yl)thiophene-2-carbonyl]amino]but-2-enoate is COC(=O)/C=C/CNC(=O)c1ccc(C2CCCO2)s1.
What is the InChIKey of methyl (E)-4-[[5-(oxolan-2-yl)thiophene-2-carbonyl]amino]but-2-enoate?
The InChIKey is JONXZCWGCGGMLP-GORDUTHDSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-18-13(16)5-2-8-15-14(17)12-7-6-11(20-12)10-4-3-9-19-10/h2,5-7,10H,3-4,8-9H2,1H3,(H,15,17)/b5-2+.
What are the key properties of methyl (E)-4-[[5-(oxolan-2-yl)thiophene-2-carbonyl]amino]but-2-enoate?
methyl (E)-4-[[5-(oxolan-2-yl)thiophene-2-carbonyl]amino]but-2-enoate has a molecular weight of 295.36 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[[5-(oxolan-2-yl)thiophene-2-carbonyl]amino]but-2-enoate is sourced from PubChem (CID 90675746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).