methyl 3-[(2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoate

C15H17NO3S — CID 43724977

IUPACmethyl 3-[(2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NCc1ccccc1O)c1cccs1
InChIInChI=1S/C15H17NO3S/c1-19-15(18)9-12(14-7-4-8-20-14)16-10-11-5-2-3-6-13(11)17/h2-8,12,16-17H,9-10H2,1H3
InChIKeyAQIPNZLDGRILFM-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.85
Rot. Bonds6

About methyl 3-[(2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoate

methyl 3-[(2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoate (PubChem CID 43724977) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is methyl 3-[(2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoate
PubChem CID43724977
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Namemethyl 3-[(2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NCc1ccccc1O)c1cccs1
InChIInChI=1S/C15H17NO3S/c1-19-15(18)9-12(14-7-4-8-20-14)16-10-11-5-2-3-6-13(11)17/h2-8,12,16-17H,9-10H2,1H3
InChIKeyAQIPNZLDGRILFM-UHFFFAOYSA-N
XLogP2.85
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze methyl 3-[(2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[(2-methoxyphenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 43724941
methyl 3-[(2-bromophenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 43724993
methyl 3-[(2-hydroxy-3-methylphenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 115951352
methyl 3-[(2-cyanophenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 104696216
methyl 3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate
CID 43725038
methyl 3-[(3,4-dimethylphenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 43787009
methyl 3-(cyclopropylmethylamino)-3-thiophen-2-ylpropanoate
CID 43725040
3-[(2-ethylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 62392453
methyl 3-[1-(2-hydroxyphenyl)ethylamino]-3-thiophen-2-ylpropanoate
CID 43725033
methyl 3-[(2-methyl-1,3-thiazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate
CID 43725034
methyl 3-[(6-bromo-2-pyridinyl)methylamino]-3-thiophen-2-ylpropanoate
CID 115938013
methyl 3-[(4-cyanothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoate
CID 79614184

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 3-[(2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoate (CID 43724977) is methyl 3-[(2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 3-[(2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 3-[(2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoate is COC(=O)CC(NCc1ccccc1O)c1cccs1.
What is the InChIKey of methyl 3-[(2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoate?
The InChIKey is AQIPNZLDGRILFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-19-15(18)9-12(14-7-4-8-20-14)16-10-11-5-2-3-6-13(11)17/h2-8,12,16-17H,9-10H2,1H3.
What are the key properties of methyl 3-[(2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoate?
methyl 3-[(2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoate has a molecular weight of 291.37 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 43724977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).