methyl 4-[(2-thiophen-3-ylethylamino)methyl]benzoate

C15H17NO2S — CID 60976725

IUPACmethyl 4-[(2-thiophen-3-ylethylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNCCc2ccsc2)cc1
InChIInChI=1S/C15H17NO2S/c1-18-15(17)14-4-2-12(3-5-14)10-16-8-6-13-7-9-19-11-13/h2-5,7,9,11,16H,6,8,10H2,1H3
InChIKeyDIXVHUMQMNEPBS-UHFFFAOYSA-N
MW275.37 g/mol
LogP2.87
Rot. Bonds6

About methyl 4-[(2-thiophen-3-ylethylamino)methyl]benzoate

methyl 4-[(2-thiophen-3-ylethylamino)methyl]benzoate (PubChem CID 60976725) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is methyl 4-[(2-thiophen-3-ylethylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-thiophen-3-ylethylamino)methyl]benzoate
PubChem CID60976725
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Namemethyl 4-[(2-thiophen-3-ylethylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNCCc2ccsc2)cc1
InChIInChI=1S/C15H17NO2S/c1-18-15(17)14-4-2-12(3-5-14)10-16-8-6-13-7-9-19-11-13/h2-5,7,9,11,16H,6,8,10H2,1H3
InChIKeyDIXVHUMQMNEPBS-UHFFFAOYSA-N
XLogP2.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[(2-thiophen-3-ylethylamino)methyl]furan-3-carboxylate
CID 104585912
methyl 4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]benzoate
CID 61473251
methyl 4-[(2-pyridin-4-ylethylamino)methyl]benzoate
CID 60649467
methyl 4-[[2-(2-hydroxyphenyl)ethylamino]methyl]benzoate
CID 11233903
N-[4-[2-(thiophen-3-ylmethylamino)ethyl]phenyl]acetamide
CID 56825547
N-[(4-phenylphenyl)methyl]-2-thiophen-3-ylethanamine
CID 63455136
methyl 4-(2-thiophen-3-ylethylamino)butanoate
CID 61473778
N-[(3,5-dimethoxyphenyl)methyl]-2-thiophen-3-ylethanamine
CID 60752325
methyl 4-[(2-cyanoethylamino)methyl]benzoate
CID 28728386
methyl 4-[(2-ethylsulfonylethylamino)methyl]benzoate
CID 113245478
4-[(4-methoxycarbonylphenyl)methylamino]butanoic acid
CID 60782858
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-thiophen-3-ylethanamine
CID 60976262

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-thiophen-3-ylethylamino)methyl]benzoate?
The IUPAC name of methyl 4-[(2-thiophen-3-ylethylamino)methyl]benzoate (CID 60976725) is methyl 4-[(2-thiophen-3-ylethylamino)methyl]benzoate.
What is the SMILES notation for methyl 4-[(2-thiophen-3-ylethylamino)methyl]benzoate?
The canonical SMILES for methyl 4-[(2-thiophen-3-ylethylamino)methyl]benzoate is COC(=O)c1ccc(CNCCc2ccsc2)cc1.
What is the InChIKey of methyl 4-[(2-thiophen-3-ylethylamino)methyl]benzoate?
The InChIKey is DIXVHUMQMNEPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-18-15(17)14-4-2-12(3-5-14)10-16-8-6-13-7-9-19-11-13/h2-5,7,9,11,16H,6,8,10H2,1H3.
What are the key properties of methyl 4-[(2-thiophen-3-ylethylamino)methyl]benzoate?
methyl 4-[(2-thiophen-3-ylethylamino)methyl]benzoate has a molecular weight of 275.37 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-thiophen-3-ylethylamino)methyl]benzoate is sourced from PubChem (CID 60976725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).