thiophen-2-ylmethyl (E)-3-(4-aminophenyl)prop-2-enoate

C14H13NO2S — CID 113290763

IUPACthiophen-2-ylmethyl (E)-3-(4-aminophenyl)prop-2-enoate
SMILESNc1ccc(/C=C/C(=O)OCc2cccs2)cc1
InChIInChI=1S/C14H13NO2S/c15-12-6-3-11(4-7-12)5-8-14(16)17-10-13-2-1-9-18-13/h1-9H,10,15H2/b8-5+
InChIKeyDCFVLYYOLCPBHY-VMPITWQZSA-N
MW259.33 g/mol
LogP3.09
Rot. Bonds4

About thiophen-2-ylmethyl (E)-3-(4-aminophenyl)prop-2-enoate

thiophen-2-ylmethyl (E)-3-(4-aminophenyl)prop-2-enoate (PubChem CID 113290763) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is thiophen-2-ylmethyl (E)-3-(4-aminophenyl)prop-2-enoate.

Molecular Properties

Compound Namethiophen-2-ylmethyl (E)-3-(4-aminophenyl)prop-2-enoate
PubChem CID113290763
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC Namethiophen-2-ylmethyl (E)-3-(4-aminophenyl)prop-2-enoate
SMILESNc1ccc(/C=C/C(=O)OCc2cccs2)cc1
InChIInChI=1S/C14H13NO2S/c15-12-6-3-11(4-7-12)5-8-14(16)17-10-13-2-1-9-18-13/h1-9H,10,15H2/b8-5+
InChIKeyDCFVLYYOLCPBHY-VMPITWQZSA-N
XLogP3.09
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

thiophen-2-ylmethyl 4-aminobenzoate
CID 61322513
propyl 3-(4-aminophenyl)prop-2-enoate
CID 154395217
thiophen-2-ylmethyl 1-(4-aminophenyl)cyclopropane-1-carboxylate
CID 112558524
thiophen-2-ylmethyl 3-(4-aminophenyl)butanoate
CID 104503252
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8651891
2-oxoethyl 3-[4-[3-oxo-3-(2-oxoethoxy)prop-1-enyl]phenyl]prop-2-enoate
CID 54389925
(E)-3-[4-[2-oxo-2-[4-(thiophen-2-ylmethoxycarbonyl)piperazin-1-yl]ethoxy]phenyl]prop-2-enoic acid
CID 70302106
(4-aminophenyl) (E)-3-phenylprop-2-enoate
CID 87778224
thiophen-2-ylmethyl 2-(5-amino-2-pyridinyl)acetate
CID 107339983
[(3S,3aR,6R,6aR)-6-[3-(4-aminophenyl)prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-(4-aminophenyl)prop-2-enoate
CID 90684862
cyclohexylmethyl (E)-3-(4-aminophenyl)prop-2-enoate
CID 115342526
thiophen-2-ylmethyl 1-(4-aminophenyl)pyrazole-3-carboxylate
CID 61315274

Frequently Asked Questions

What is the IUPAC name of thiophen-2-ylmethyl (E)-3-(4-aminophenyl)prop-2-enoate?
The IUPAC name of thiophen-2-ylmethyl (E)-3-(4-aminophenyl)prop-2-enoate (CID 113290763) is thiophen-2-ylmethyl (E)-3-(4-aminophenyl)prop-2-enoate.
What is the SMILES notation for thiophen-2-ylmethyl (E)-3-(4-aminophenyl)prop-2-enoate?
The canonical SMILES for thiophen-2-ylmethyl (E)-3-(4-aminophenyl)prop-2-enoate is Nc1ccc(/C=C/C(=O)OCc2cccs2)cc1.
What is the InChIKey of thiophen-2-ylmethyl (E)-3-(4-aminophenyl)prop-2-enoate?
The InChIKey is DCFVLYYOLCPBHY-VMPITWQZSA-N. The full InChI is InChI=1S/C14H13NO2S/c15-12-6-3-11(4-7-12)5-8-14(16)17-10-13-2-1-9-18-13/h1-9H,10,15H2/b8-5+.
What are the key properties of thiophen-2-ylmethyl (E)-3-(4-aminophenyl)prop-2-enoate?
thiophen-2-ylmethyl (E)-3-(4-aminophenyl)prop-2-enoate has a molecular weight of 259.33 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-2-ylmethyl (E)-3-(4-aminophenyl)prop-2-enoate is sourced from PubChem (CID 113290763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).