methyl 3-[2-(3-aminophenyl)ethenyl]thiophene-2-carboxylate

C14H13NO2S — CID 54321718

IUPACmethyl 3-[2-(3-aminophenyl)ethenyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1C=Cc1cccc(N)c1
InChIInChI=1S/C14H13NO2S/c1-17-14(16)13-11(7-8-18-13)6-5-10-3-2-4-12(15)9-10/h2-9H,15H2,1H3
InChIKeySSCYPCMPIUIDNY-UHFFFAOYSA-N
MW259.33 g/mol
LogP3.29
Rot. Bonds3

About methyl 3-[2-(3-aminophenyl)ethenyl]thiophene-2-carboxylate

methyl 3-[2-(3-aminophenyl)ethenyl]thiophene-2-carboxylate (PubChem CID 54321718) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is methyl 3-[2-(3-aminophenyl)ethenyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(3-aminophenyl)ethenyl]thiophene-2-carboxylate
PubChem CID54321718
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC Namemethyl 3-[2-(3-aminophenyl)ethenyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1C=Cc1cccc(N)c1
InChIInChI=1S/C14H13NO2S/c1-17-14(16)13-11(7-8-18-13)6-5-10-3-2-4-12(15)9-10/h2-9H,15H2,1H3
InChIKeySSCYPCMPIUIDNY-UHFFFAOYSA-N
XLogP3.29
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2-cyanoethenyl)thiophene-2-carboxylate
CID 169483324
ethane;methyl (E)-3-(3-aminophenyl)prop-2-enoate
CID 144922211
methyl 3-(4-methoxy-4-oxobut-1-enyl)thiophene-2-carboxylate
CID 170500725
methyl 3-(3-acetylsulfanylprop-1-enyl)thiophene-2-carboxylate
CID 169457038
methyl 3-[(E)-2-thiophen-2-ylethenyl]benzoate
CID 155479747
methyl 3-hex-1-enylthiophene-2-carboxylate
CID 141160515
methyl 3-(4-acetylsulfanylbut-1-enyl)thiophene-2-carboxylate
CID 170479944
methyl 2-[2-(3-aminophenyl)ethenyl]-1,3-benzothiazole-5-carboxylate
CID 54237909
[3-[(Z)-2-(3-acetamidophenyl)ethenyl]thiophen-2-yl] formate
CID 174372345
methyl 4-methoxy-2-[(E)-2-(3-methoxyphenyl)ethenyl]benzoate
CID 139796545
methyl 2-[2-(3-methoxyphenyl)ethenyl]benzoate
CID 170944144
3-[(E)-2-methoxyethenyl]aniline
CID 71681260

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(3-aminophenyl)ethenyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[2-(3-aminophenyl)ethenyl]thiophene-2-carboxylate (CID 54321718) is methyl 3-[2-(3-aminophenyl)ethenyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[2-(3-aminophenyl)ethenyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[2-(3-aminophenyl)ethenyl]thiophene-2-carboxylate is COC(=O)c1sccc1C=Cc1cccc(N)c1.
What is the InChIKey of methyl 3-[2-(3-aminophenyl)ethenyl]thiophene-2-carboxylate?
The InChIKey is SSCYPCMPIUIDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S/c1-17-14(16)13-11(7-8-18-13)6-5-10-3-2-4-12(15)9-10/h2-9H,15H2,1H3.
What are the key properties of methyl 3-[2-(3-aminophenyl)ethenyl]thiophene-2-carboxylate?
methyl 3-[2-(3-aminophenyl)ethenyl]thiophene-2-carboxylate has a molecular weight of 259.33 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(3-aminophenyl)ethenyl]thiophene-2-carboxylate is sourced from PubChem (CID 54321718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).