methyl 3-[1-(2-hydroxyphenyl)ethylamino]-3-thiophen-2-ylpropanoate

C16H19NO3S — CID 43725033

IUPACmethyl 3-[1-(2-hydroxyphenyl)ethylamino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(C)c1ccccc1O)c1cccs1
InChIInChI=1S/C16H19NO3S/c1-11(12-6-3-4-7-14(12)18)17-13(10-16(19)20-2)15-8-5-9-21-15/h3-9,11,13,17-18H,10H2,1-2H3
InChIKeyOYFSFYOIMDGXPI-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.41
Rot. Bonds6

About methyl 3-[1-(2-hydroxyphenyl)ethylamino]-3-thiophen-2-ylpropanoate

methyl 3-[1-(2-hydroxyphenyl)ethylamino]-3-thiophen-2-ylpropanoate (PubChem CID 43725033) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is methyl 3-[1-(2-hydroxyphenyl)ethylamino]-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-[1-(2-hydroxyphenyl)ethylamino]-3-thiophen-2-ylpropanoate
PubChem CID43725033
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Namemethyl 3-[1-(2-hydroxyphenyl)ethylamino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(C)c1ccccc1O)c1cccs1
InChIInChI=1S/C16H19NO3S/c1-11(12-6-3-4-7-14(12)18)17-13(10-16(19)20-2)15-8-5-9-21-15/h3-9,11,13,17-18H,10H2,1-2H3
InChIKeyOYFSFYOIMDGXPI-UHFFFAOYSA-N
XLogP3.41
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]-3-thiophen-2-ylpropanoate
CID 65192283
methyl 3-(3-methylpentan-2-ylamino)-3-thiophen-2-ylpropanoate
CID 43724906
methyl 3-[(2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 43724977
3-[1-(2,4-dihydroxyphenyl)ethylamino]-3-thiophen-2-ylpropanoic acid
CID 43727749
methyl (3S)-3-[[(1R)-1-(2-fluorophenyl)ethyl]carbamoylamino]-3-thiophen-2-ylpropanoate
CID 36517458
methyl (3S)-3-[[(1S)-1-(2-fluorophenyl)ethyl]carbamoylamino]-3-thiophen-2-ylpropanoate
CID 36517451
methyl 3-(1-methylsulfonylpropan-2-ylamino)-3-thiophen-2-ylpropanoate
CID 64630549
methyl 3-(1-cyclopropylpropan-2-ylamino)-3-thiophen-2-ylpropanoate
CID 113489791
methyl 3-(cyclopropylamino)-3-thiophen-2-ylpropanoate
CID 103439049
methyl 3-(2-bromopropanoylamino)-3-thiophen-2-ylpropanoate
CID 107903839
3-[(3-methoxy-3-oxo-1-thiophen-2-ylpropyl)amino]-2-methyl-3-oxopropanoic acid
CID 114897987
methyl 3-(2-methylsulfanylpropanoylamino)-3-thiophen-2-ylpropanoate
CID 47031380

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(2-hydroxyphenyl)ethylamino]-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 3-[1-(2-hydroxyphenyl)ethylamino]-3-thiophen-2-ylpropanoate (CID 43725033) is methyl 3-[1-(2-hydroxyphenyl)ethylamino]-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 3-[1-(2-hydroxyphenyl)ethylamino]-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 3-[1-(2-hydroxyphenyl)ethylamino]-3-thiophen-2-ylpropanoate is COC(=O)CC(NC(C)c1ccccc1O)c1cccs1.
What is the InChIKey of methyl 3-[1-(2-hydroxyphenyl)ethylamino]-3-thiophen-2-ylpropanoate?
The InChIKey is OYFSFYOIMDGXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-11(12-6-3-4-7-14(12)18)17-13(10-16(19)20-2)15-8-5-9-21-15/h3-9,11,13,17-18H,10H2,1-2H3.
What are the key properties of methyl 3-[1-(2-hydroxyphenyl)ethylamino]-3-thiophen-2-ylpropanoate?
methyl 3-[1-(2-hydroxyphenyl)ethylamino]-3-thiophen-2-ylpropanoate has a molecular weight of 305.40 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(2-hydroxyphenyl)ethylamino]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 43725033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).