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

C15H16BrNO2S — CID 43724993

IUPACmethyl 3-[(2-bromophenyl)methylamino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NCc1ccccc1Br)c1cccs1
InChIInChI=1S/C15H16BrNO2S/c1-19-15(18)9-13(14-7-4-8-20-14)17-10-11-5-2-3-6-12(11)16/h2-8,13,17H,9-10H2,1H3
InChIKeyBBFOAHUVXRLBBR-UHFFFAOYSA-N
MW354.27 g/mol
LogP3.90
Rot. Bonds6

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

methyl 3-[(2-bromophenyl)methylamino]-3-thiophen-2-ylpropanoate (PubChem CID 43724993) has the molecular formula C15H16BrNO2S and a molecular weight of 354.27 g/mol. Its IUPAC name is methyl 3-[(2-bromophenyl)methylamino]-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(2-bromophenyl)methylamino]-3-thiophen-2-ylpropanoate
PubChem CID43724993
Molecular FormulaC15H16BrNO2S
Molecular Weight354.27 g/mol
Exact Mass353.01
IUPAC Namemethyl 3-[(2-bromophenyl)methylamino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NCc1ccccc1Br)c1cccs1
InChIInChI=1S/C15H16BrNO2S/c1-19-15(18)9-13(14-7-4-8-20-14)17-10-11-5-2-3-6-12(11)16/h2-8,13,17H,9-10H2,1H3
InChIKeyBBFOAHUVXRLBBR-UHFFFAOYSA-N
XLogP3.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-cyanophenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 104696216
methyl 3-[(2-hydroxy-3-methylphenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 115951352
N-[(2-bromophenyl)methyl]-1-thiophen-2-ylpropan-1-amine
CID 61057752
methyl 3-[(3-bromo-4-fluorophenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 43725007
methyl 3-[(2-bromobenzoyl)amino]-3-thiophen-2-ylpropanoate
CID 42937932
methyl 3-[(6-bromo-2-pyridinyl)methylamino]-3-thiophen-2-ylpropanoate
CID 115938013
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
methyl 3-(2-bromopropanoylamino)-3-thiophen-2-ylpropanoate
CID 107903839

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-bromophenyl)methylamino]-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 3-[(2-bromophenyl)methylamino]-3-thiophen-2-ylpropanoate (CID 43724993) is methyl 3-[(2-bromophenyl)methylamino]-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 3-[(2-bromophenyl)methylamino]-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 3-[(2-bromophenyl)methylamino]-3-thiophen-2-ylpropanoate is COC(=O)CC(NCc1ccccc1Br)c1cccs1.
What is the InChIKey of methyl 3-[(2-bromophenyl)methylamino]-3-thiophen-2-ylpropanoate?
The InChIKey is BBFOAHUVXRLBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2S/c1-19-15(18)9-13(14-7-4-8-20-14)17-10-11-5-2-3-6-12(11)16/h2-8,13,17H,9-10H2,1H3.
What are the key properties of methyl 3-[(2-bromophenyl)methylamino]-3-thiophen-2-ylpropanoate?
methyl 3-[(2-bromophenyl)methylamino]-3-thiophen-2-ylpropanoate has a molecular weight of 354.27 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-bromophenyl)methylamino]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 43724993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).