methyl 3-[(6-bromo-2-pyridinyl)methylamino]-3-thiophen-2-ylpropanoate

C14H15BrN2O2S — CID 115938013

IUPACmethyl 3-[(6-bromo-2-pyridinyl)methylamino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NCc1cccc(Br)n1)c1cccs1
InChIInChI=1S/C14H15BrN2O2S/c1-19-14(18)8-11(12-5-3-7-20-12)16-9-10-4-2-6-13(15)17-10/h2-7,11,16H,8-9H2,1H3
InChIKeyPPPHUNUWSRYEEB-UHFFFAOYSA-N
MW355.26 g/mol
LogP3.30
Rot. Bonds6

About methyl 3-[(6-bromo-2-pyridinyl)methylamino]-3-thiophen-2-ylpropanoate

methyl 3-[(6-bromo-2-pyridinyl)methylamino]-3-thiophen-2-ylpropanoate (PubChem CID 115938013) has the molecular formula C14H15BrN2O2S and a molecular weight of 355.26 g/mol. Its IUPAC name is methyl 3-[(6-bromo-2-pyridinyl)methylamino]-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(6-bromo-2-pyridinyl)methylamino]-3-thiophen-2-ylpropanoate
PubChem CID115938013
Molecular FormulaC14H15BrN2O2S
Molecular Weight355.26 g/mol
Exact Mass354.00
IUPAC Namemethyl 3-[(6-bromo-2-pyridinyl)methylamino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NCc1cccc(Br)n1)c1cccs1
InChIInChI=1S/C14H15BrN2O2S/c1-19-14(18)8-11(12-5-3-7-20-12)16-9-10-4-2-6-13(15)17-10/h2-7,11,16H,8-9H2,1H3
InChIKeyPPPHUNUWSRYEEB-UHFFFAOYSA-N
XLogP3.30
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(2-methyl-1,3-thiazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate
CID 43725034
methyl 3-[(2-bromophenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 43724993
methyl 3-[(2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 43724977
methyl 3-[(2-hydroxy-3-methylphenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 115951352
methyl 3-[(3-bromo-4-fluorophenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 43725007
methyl 3-[(2-methoxyphenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 43724941
methyl 3-[(3,4-dimethylphenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 43787009
methyl 3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate
CID 43725038
methyl 3-(cyclopropylmethylamino)-3-thiophen-2-ylpropanoate
CID 43725040
methyl 3-[(2-cyanophenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 104696216
methyl 3-(cyclopropylamino)-3-thiophen-2-ylpropanoate
CID 103439049
methyl 3-[(4-cyanothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoate
CID 79614184

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6-bromo-2-pyridinyl)methylamino]-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 3-[(6-bromo-2-pyridinyl)methylamino]-3-thiophen-2-ylpropanoate (CID 115938013) is methyl 3-[(6-bromo-2-pyridinyl)methylamino]-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 3-[(6-bromo-2-pyridinyl)methylamino]-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 3-[(6-bromo-2-pyridinyl)methylamino]-3-thiophen-2-ylpropanoate is COC(=O)CC(NCc1cccc(Br)n1)c1cccs1.
What is the InChIKey of methyl 3-[(6-bromo-2-pyridinyl)methylamino]-3-thiophen-2-ylpropanoate?
The InChIKey is PPPHUNUWSRYEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2S/c1-19-14(18)8-11(12-5-3-7-20-12)16-9-10-4-2-6-13(15)17-10/h2-7,11,16H,8-9H2,1H3.
What are the key properties of methyl 3-[(6-bromo-2-pyridinyl)methylamino]-3-thiophen-2-ylpropanoate?
methyl 3-[(6-bromo-2-pyridinyl)methylamino]-3-thiophen-2-ylpropanoate has a molecular weight of 355.26 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6-bromo-2-pyridinyl)methylamino]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 115938013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).