methyl 2-[(4-phenylthiophen-2-yl)methylamino]propanoate

C15H17NO2S — CID 61018262

IUPACmethyl 2-[(4-phenylthiophen-2-yl)methylamino]propanoate
SMILESCOC(=O)C(C)NCc1cc(-c2ccccc2)cs1
InChIInChI=1S/C15H17NO2S/c1-11(15(17)18-2)16-9-14-8-13(10-19-14)12-6-4-3-5-7-12/h3-8,10-11,16H,9H2,1-2H3
InChIKeyJSMIDLGHIMEHAU-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.07
Rot. Bonds5

About methyl 2-[(4-phenylthiophen-2-yl)methylamino]propanoate

methyl 2-[(4-phenylthiophen-2-yl)methylamino]propanoate (PubChem CID 61018262) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is methyl 2-[(4-phenylthiophen-2-yl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(4-phenylthiophen-2-yl)methylamino]propanoate
PubChem CID61018262
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Namemethyl 2-[(4-phenylthiophen-2-yl)methylamino]propanoate
SMILESCOC(=O)C(C)NCc1cc(-c2ccccc2)cs1
InChIInChI=1S/C15H17NO2S/c1-11(15(17)18-2)16-9-14-8-13(10-19-14)12-6-4-3-5-7-12/h3-8,10-11,16H,9H2,1-2H3
InChIKeyJSMIDLGHIMEHAU-UHFFFAOYSA-N
XLogP3.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-phenylthiophen-2-yl)methylamino]propanoic acid
CID 54960058
methyl (2S)-2-[(4-carbamoylthiophen-2-yl)methylamino]propanoate
CID 79613507
2-methyl-N-[(4-phenylthiophen-2-yl)methyl]pentan-3-amine
CID 55191416
3,3-dimethyl-N-[(4-phenylthiophen-2-yl)methyl]butan-2-amine
CID 104827818
1-methylsulfanyl-N-[(4-phenylthiophen-2-yl)methyl]propan-2-amine
CID 115639875
ethyl 2-[(4-phenylthiophen-2-yl)methylamino]acetate
CID 54903997
2-[(4-thiophen-2-ylthiophen-2-yl)methylamino]propanoic acid
CID 54959776
ethane;methyl 2-(benzylamino)propanoate
CID 91349755
5-[(1-phenylethylamino)methyl]thiophene-3-carboxamide
CID 79605581
1-(5-methylfuran-2-yl)-N-[(4-phenylthiophen-2-yl)methyl]ethanamine
CID 61017877
N-[(4-phenylthiophen-2-yl)methyl]-1-pyridin-4-ylethanamine
CID 61019203
4,4-dimethyl-3-[(4-phenylthiophen-2-yl)methylamino]pentan-1-ol
CID 106349255

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-phenylthiophen-2-yl)methylamino]propanoate?
The IUPAC name of methyl 2-[(4-phenylthiophen-2-yl)methylamino]propanoate (CID 61018262) is methyl 2-[(4-phenylthiophen-2-yl)methylamino]propanoate.
What is the SMILES notation for methyl 2-[(4-phenylthiophen-2-yl)methylamino]propanoate?
The canonical SMILES for methyl 2-[(4-phenylthiophen-2-yl)methylamino]propanoate is COC(=O)C(C)NCc1cc(-c2ccccc2)cs1.
What is the InChIKey of methyl 2-[(4-phenylthiophen-2-yl)methylamino]propanoate?
The InChIKey is JSMIDLGHIMEHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-11(15(17)18-2)16-9-14-8-13(10-19-14)12-6-4-3-5-7-12/h3-8,10-11,16H,9H2,1-2H3.
What are the key properties of methyl 2-[(4-phenylthiophen-2-yl)methylamino]propanoate?
methyl 2-[(4-phenylthiophen-2-yl)methylamino]propanoate has a molecular weight of 275.37 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-phenylthiophen-2-yl)methylamino]propanoate is sourced from PubChem (CID 61018262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).