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

C11H16BrNO2S — CID 55208008

IUPACmethyl 4-[(4-bromothiophen-2-yl)methyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)Cc1cc(Br)cs1
InChIInChI=1S/C11H16BrNO2S/c1-13(5-3-4-11(14)15-2)7-10-6-9(12)8-16-10/h6,8H,3-5,7H2,1-2H3
InChIKeyNBWKQZLZBQOJPE-UHFFFAOYSA-N
MW306.22 g/mol
LogP2.90
Rot. Bonds6

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

methyl 4-[(4-bromothiophen-2-yl)methyl-methylamino]butanoate (PubChem CID 55208008) has the molecular formula C11H16BrNO2S and a molecular weight of 306.22 g/mol. Its IUPAC name is methyl 4-[(4-bromothiophen-2-yl)methyl-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(4-bromothiophen-2-yl)methyl-methylamino]butanoate
PubChem CID55208008
Molecular FormulaC11H16BrNO2S
Molecular Weight306.22 g/mol
Exact Mass305.01
IUPAC Namemethyl 4-[(4-bromothiophen-2-yl)methyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)Cc1cc(Br)cs1
InChIInChI=1S/C11H16BrNO2S/c1-13(5-3-4-11(14)15-2)7-10-6-9(12)8-16-10/h6,8H,3-5,7H2,1-2H3
InChIKeyNBWKQZLZBQOJPE-UHFFFAOYSA-N
XLogP2.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.22
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-bromothiophen-2-yl)methyl-methylamino]butanoate?
The IUPAC name of methyl 4-[(4-bromothiophen-2-yl)methyl-methylamino]butanoate (CID 55208008) is methyl 4-[(4-bromothiophen-2-yl)methyl-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(4-bromothiophen-2-yl)methyl-methylamino]butanoate?
The canonical SMILES for methyl 4-[(4-bromothiophen-2-yl)methyl-methylamino]butanoate is COC(=O)CCCN(C)Cc1cc(Br)cs1.
What is the InChIKey of methyl 4-[(4-bromothiophen-2-yl)methyl-methylamino]butanoate?
The InChIKey is NBWKQZLZBQOJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO2S/c1-13(5-3-4-11(14)15-2)7-10-6-9(12)8-16-10/h6,8H,3-5,7H2,1-2H3.
What are the key properties of methyl 4-[(4-bromothiophen-2-yl)methyl-methylamino]butanoate?
methyl 4-[(4-bromothiophen-2-yl)methyl-methylamino]butanoate has a molecular weight of 306.22 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-bromothiophen-2-yl)methyl-methylamino]butanoate is sourced from PubChem (CID 55208008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).