methyl (E)-2-amino-4-chloro-3-thiophen-2-ylbut-3-enoate

C9H10ClNO2S — CID 88662087

IUPACmethyl (E)-2-amino-4-chloro-3-thiophen-2-ylbut-3-enoate
SMILESCOC(=O)C(N)/C(=C\Cl)c1cccs1
InChIInChI=1S/C9H10ClNO2S/c1-13-9(12)8(11)6(5-10)7-3-2-4-14-7/h2-5,8H,11H2,1H3/b6-5-
InChIKeyITPGDRFKMRYEAU-WAYWQWQTSA-N
MW231.70 g/mol
LogP1.83
Rot. Bonds3

About methyl (E)-2-amino-4-chloro-3-thiophen-2-ylbut-3-enoate

methyl (E)-2-amino-4-chloro-3-thiophen-2-ylbut-3-enoate (PubChem CID 88662087) has the molecular formula C9H10ClNO2S and a molecular weight of 231.70 g/mol. Its IUPAC name is methyl (E)-2-amino-4-chloro-3-thiophen-2-ylbut-3-enoate.

Molecular Properties

Compound Namemethyl (E)-2-amino-4-chloro-3-thiophen-2-ylbut-3-enoate
PubChem CID88662087
Molecular FormulaC9H10ClNO2S
Molecular Weight231.70 g/mol
Exact Mass231.01
IUPAC Namemethyl (E)-2-amino-4-chloro-3-thiophen-2-ylbut-3-enoate
SMILESCOC(=O)C(N)/C(=C\Cl)c1cccs1
InChIInChI=1S/C9H10ClNO2S/c1-13-9(12)8(11)6(5-10)7-3-2-4-14-7/h2-5,8H,11H2,1H3/b6-5-
InChIKeyITPGDRFKMRYEAU-WAYWQWQTSA-N
XLogP1.83
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.70
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (E)-2-amino-4-chloro-3-thiophen-2-ylbut-3-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (Z)-4-chloro-3-thiophen-2-yl-2-(2,2,2-trichloroethoxycarbonylamino)but-3-enoate
CID 88661509
methyl 2-(thiophene-2-carbonylamino)propanoate
CID 531387
methyl 2-amino-3-(thiophene-2-carbonylamino)propanoate
CID 22661369
methyl 2-chloro-2-thiophen-2-ylacetate
CID 60704267
methyl (2S)-2-amino-3-thiophen-2-ylpropanoate
CID 10899351
propan-2-amine;thiophene-2-carboxylic acid
CID 174701743
methyl 2-oxo-2-thiophen-2-ylacetate
CID 11217486
methylcarbamoyl thiophene-2-carboxylate
CID 143396062
methyl (2R)-3-sulfanyl-2-(thiophene-2-carbonylamino)propanoate
CID 3042859
methyl 2-thiophen-2-ylpropanoate
CID 12819459
2-amino-3-oxo-3-thiophen-2-ylpropanoic acid
CID 23461562
(Z,3S)-3-amino-2-thiophen-2-ylprop-1-ene-1,3-diol
CID 124638952

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-amino-4-chloro-3-thiophen-2-ylbut-3-enoate?
The IUPAC name of methyl (E)-2-amino-4-chloro-3-thiophen-2-ylbut-3-enoate (CID 88662087) is methyl (E)-2-amino-4-chloro-3-thiophen-2-ylbut-3-enoate.
What is the SMILES notation for methyl (E)-2-amino-4-chloro-3-thiophen-2-ylbut-3-enoate?
The canonical SMILES for methyl (E)-2-amino-4-chloro-3-thiophen-2-ylbut-3-enoate is COC(=O)C(N)/C(=C\Cl)c1cccs1.
What is the InChIKey of methyl (E)-2-amino-4-chloro-3-thiophen-2-ylbut-3-enoate?
The InChIKey is ITPGDRFKMRYEAU-WAYWQWQTSA-N. The full InChI is InChI=1S/C9H10ClNO2S/c1-13-9(12)8(11)6(5-10)7-3-2-4-14-7/h2-5,8H,11H2,1H3/b6-5-.
What are the key properties of methyl (E)-2-amino-4-chloro-3-thiophen-2-ylbut-3-enoate?
methyl (E)-2-amino-4-chloro-3-thiophen-2-ylbut-3-enoate has a molecular weight of 231.70 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-amino-4-chloro-3-thiophen-2-ylbut-3-enoate is sourced from PubChem (CID 88662087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).