methyl 3-[(2-hydroxy-3-methylphenyl)methylamino]-3-thiophen-2-ylpropanoate

C16H19NO3S — CID 115951352

IUPACmethyl 3-[(2-hydroxy-3-methylphenyl)methylamino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NCc1cccc(C)c1O)c1cccs1
InChIInChI=1S/C16H19NO3S/c1-11-5-3-6-12(16(11)19)10-17-13(9-15(18)20-2)14-7-4-8-21-14/h3-8,13,17,19H,9-10H2,1-2H3
InChIKeyDFBJRPVPPBWPTN-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.16
Rot. Bonds6

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

methyl 3-[(2-hydroxy-3-methylphenyl)methylamino]-3-thiophen-2-ylpropanoate (PubChem CID 115951352) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is methyl 3-[(2-hydroxy-3-methylphenyl)methylamino]-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(2-hydroxy-3-methylphenyl)methylamino]-3-thiophen-2-ylpropanoate
PubChem CID115951352
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Namemethyl 3-[(2-hydroxy-3-methylphenyl)methylamino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NCc1cccc(C)c1O)c1cccs1
InChIInChI=1S/C16H19NO3S/c1-11-5-3-6-12(16(11)19)10-17-13(9-15(18)20-2)14-7-4-8-21-14/h3-8,13,17,19H,9-10H2,1-2H3
InChIKeyDFBJRPVPPBWPTN-UHFFFAOYSA-N
XLogP3.16
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 ≤ 53.16
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-[(2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 43724977
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-cyanophenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 104696216
methyl 3-[(3,4-dimethylphenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 43787009
2-methyl-6-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]phenol
CID 103940711
methyl 3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate
CID 43725038
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-(cyclopropylmethylamino)-3-thiophen-2-ylpropanoate
CID 43725040
methyl 3-[(4-cyanothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoate
CID 79614184
methyl 3-(2-bromopropanoylamino)-3-thiophen-2-ylpropanoate
CID 107903839

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-hydroxy-3-methylphenyl)methylamino]-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 3-[(2-hydroxy-3-methylphenyl)methylamino]-3-thiophen-2-ylpropanoate (CID 115951352) is methyl 3-[(2-hydroxy-3-methylphenyl)methylamino]-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 3-[(2-hydroxy-3-methylphenyl)methylamino]-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 3-[(2-hydroxy-3-methylphenyl)methylamino]-3-thiophen-2-ylpropanoate is COC(=O)CC(NCc1cccc(C)c1O)c1cccs1.
What is the InChIKey of methyl 3-[(2-hydroxy-3-methylphenyl)methylamino]-3-thiophen-2-ylpropanoate?
The InChIKey is DFBJRPVPPBWPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-11-5-3-6-12(16(11)19)10-17-13(9-15(18)20-2)14-7-4-8-21-14/h3-8,13,17,19H,9-10H2,1-2H3.
What are the key properties of methyl 3-[(2-hydroxy-3-methylphenyl)methylamino]-3-thiophen-2-ylpropanoate?
methyl 3-[(2-hydroxy-3-methylphenyl)methylamino]-3-thiophen-2-ylpropanoate has a molecular weight of 305.40 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-hydroxy-3-methylphenyl)methylamino]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 115951352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).