methyl 4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]benzoate

C16H19NO2S — CID 61473251

IUPACmethyl 4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(C)Cc2ccsc2)cc1
InChIInChI=1S/C16H19NO2S/c1-12(9-14-7-8-20-11-14)17-10-13-3-5-15(6-4-13)16(18)19-2/h3-8,11-12,17H,9-10H2,1-2H3
InChIKeyXAMPNGPZZBQZPT-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.26
Rot. Bonds6

About methyl 4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]benzoate

methyl 4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]benzoate (PubChem CID 61473251) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is methyl 4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]benzoate
PubChem CID61473251
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Namemethyl 4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(C)Cc2ccsc2)cc1
InChIInChI=1S/C16H19NO2S/c1-12(9-14-7-8-20-11-14)17-10-13-3-5-15(6-4-13)16(18)19-2/h3-8,11-12,17H,9-10H2,1-2H3
InChIKeyXAMPNGPZZBQZPT-UHFFFAOYSA-N
XLogP3.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[(1-thiophen-3-ylpropan-2-ylamino)methyl]furan-3-carboxylate
CID 104586048
methyl 4-[(2-thiophen-3-ylethylamino)methyl]benzoate
CID 60976725
N-[(4-ethoxyphenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61223007
methyl 4-[(pent-4-en-2-ylamino)methyl]benzoate
CID 115907298
5-[(1-thiophen-3-ylpropan-2-ylamino)methyl]furan-2-carboxylic acid
CID 63317250
methyl 2-acetamido-3-(1-thiophen-3-ylpropan-2-ylamino)propanoate
CID 103246488
N-[(3,4-dimethylphenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61223934
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61224119
methyl 4-[(4-methylsulfinylbutan-2-ylamino)methyl]benzoate
CID 115908205
2-ethoxy-4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]phenol
CID 61223190
2,2-dimethyl-3-(1-thiophen-3-ylpropan-2-ylamino)propanoic acid
CID 79623332
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61221739

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]benzoate?
The IUPAC name of methyl 4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]benzoate (CID 61473251) is methyl 4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]benzoate.
What is the SMILES notation for methyl 4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]benzoate?
The canonical SMILES for methyl 4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]benzoate is COC(=O)c1ccc(CNC(C)Cc2ccsc2)cc1.
What is the InChIKey of methyl 4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]benzoate?
The InChIKey is XAMPNGPZZBQZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-12(9-14-7-8-20-11-14)17-10-13-3-5-15(6-4-13)16(18)19-2/h3-8,11-12,17H,9-10H2,1-2H3.
What are the key properties of methyl 4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]benzoate?
methyl 4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]benzoate has a molecular weight of 289.40 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]benzoate is sourced from PubChem (CID 61473251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).