methyl 2-[(4-bromothiophen-2-yl)methyl-methylamino]acetate

C9H12BrNO2S — CID 51081645

IUPACmethyl 2-[(4-bromothiophen-2-yl)methyl-methylamino]acetate
SMILESCOC(=O)CN(C)Cc1cc(Br)cs1
InChIInChI=1S/C9H12BrNO2S/c1-11(5-9(12)13-2)4-8-3-7(10)6-14-8/h3,6H,4-5H2,1-2H3
InChIKeyXIXIVAUHXPODRD-UHFFFAOYSA-N
MW278.17 g/mol
LogP2.12
Rot. Bonds4

About methyl 2-[(4-bromothiophen-2-yl)methyl-methylamino]acetate

methyl 2-[(4-bromothiophen-2-yl)methyl-methylamino]acetate (PubChem CID 51081645) has the molecular formula C9H12BrNO2S and a molecular weight of 278.17 g/mol. Its IUPAC name is methyl 2-[(4-bromothiophen-2-yl)methyl-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-bromothiophen-2-yl)methyl-methylamino]acetate
PubChem CID51081645
Molecular FormulaC9H12BrNO2S
Molecular Weight278.17 g/mol
Exact Mass276.98
IUPAC Namemethyl 2-[(4-bromothiophen-2-yl)methyl-methylamino]acetate
SMILESCOC(=O)CN(C)Cc1cc(Br)cs1
InChIInChI=1S/C9H12BrNO2S/c1-11(5-9(12)13-2)4-8-3-7(10)6-14-8/h3,6H,4-5H2,1-2H3
InChIKeyXIXIVAUHXPODRD-UHFFFAOYSA-N
XLogP2.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.17
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromothiophen-2-yl)methyl-methylamino]acetate?
The IUPAC name of methyl 2-[(4-bromothiophen-2-yl)methyl-methylamino]acetate (CID 51081645) is methyl 2-[(4-bromothiophen-2-yl)methyl-methylamino]acetate.
What is the SMILES notation for methyl 2-[(4-bromothiophen-2-yl)methyl-methylamino]acetate?
The canonical SMILES for methyl 2-[(4-bromothiophen-2-yl)methyl-methylamino]acetate is COC(=O)CN(C)Cc1cc(Br)cs1.
What is the InChIKey of methyl 2-[(4-bromothiophen-2-yl)methyl-methylamino]acetate?
The InChIKey is XIXIVAUHXPODRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO2S/c1-11(5-9(12)13-2)4-8-3-7(10)6-14-8/h3,6H,4-5H2,1-2H3.
What are the key properties of methyl 2-[(4-bromothiophen-2-yl)methyl-methylamino]acetate?
methyl 2-[(4-bromothiophen-2-yl)methyl-methylamino]acetate has a molecular weight of 278.17 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromothiophen-2-yl)methyl-methylamino]acetate is sourced from PubChem (CID 51081645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).