3-(4,5-dibromothiophen-2-yl)-3-morpholin-4-ylpropanoic acid

C11H13Br2NO3S — CID 102844841

IUPAC3-(4,5-dibromothiophen-2-yl)-3-morpholin-4-ylpropanoic acid
SMILESO=C(O)CC(c1cc(Br)c(Br)s1)N1CCOCC1
InChIInChI=1S/C11H13Br2NO3S/c12-7-5-9(18-11(7)13)8(6-10(15)16)14-1-3-17-4-2-14/h5,8H,1-4,6H2,(H,15,16)
InChIKeyMUXANJJJHOVNLY-UHFFFAOYSA-N
MW399.10 g/mol
LogP3.12
Rot. Bonds4

About 3-(4,5-dibromothiophen-2-yl)-3-morpholin-4-ylpropanoic acid

3-(4,5-dibromothiophen-2-yl)-3-morpholin-4-ylpropanoic acid (PubChem CID 102844841) has the molecular formula C11H13Br2NO3S and a molecular weight of 399.10 g/mol. Its IUPAC name is 3-(4,5-dibromothiophen-2-yl)-3-morpholin-4-ylpropanoic acid.

Molecular Properties

Compound Name3-(4,5-dibromothiophen-2-yl)-3-morpholin-4-ylpropanoic acid
PubChem CID102844841
Molecular FormulaC11H13Br2NO3S
Molecular Weight399.10 g/mol
Exact Mass396.90
IUPAC Name3-(4,5-dibromothiophen-2-yl)-3-morpholin-4-ylpropanoic acid
SMILESO=C(O)CC(c1cc(Br)c(Br)s1)N1CCOCC1
InChIInChI=1S/C11H13Br2NO3S/c12-7-5-9(18-11(7)13)8(6-10(15)16)14-1-3-17-4-2-14/h5,8H,1-4,6H2,(H,15,16)
InChIKeyMUXANJJJHOVNLY-UHFFFAOYSA-N
XLogP3.12
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.10
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-bromo-5-methylthiophen-2-yl)-3-piperidin-1-ylpropanoic acid
CID 102844853
3-(3,5-dichlorophenyl)-3-morpholin-4-ylpropanoic acid
CID 64526353
3-(3-bromo-4-methylphenyl)-3-morpholin-4-ylpropanoic acid
CID 105403444
3-(3-bromo-4-fluorophenyl)-3-morpholin-4-ylpropanoic acid
CID 64528121
3-(4-bromo-3-fluorophenyl)-3-morpholin-4-ylpropanoic acid
CID 81440796
ethyl 3-(4,5-dibromothiophen-2-yl)-3-piperidin-1-ylpropanoate
CID 102844868
2-(4,5-dibromothiophen-2-yl)-2-pyrrolidin-1-ylacetic acid
CID 102843185
3-(2,4-dichlorophenyl)-3-morpholin-4-ylpropanoic acid
CID 64527920
3-(4-chloro-3-fluorophenyl)-3-morpholin-4-ylpropanoic acid
CID 64528321
3-(2-chlorophenyl)-3-morpholin-4-ylpropanoic acid
CID 64526362
3-(2,3-dimethylphenyl)-3-morpholin-4-ylpropanoic acid
CID 64526750
1-(4,5-dibromothiophen-2-yl)-N-morpholin-4-ylethane-1,2-diamine
CID 102839852

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dibromothiophen-2-yl)-3-morpholin-4-ylpropanoic acid?
The IUPAC name of 3-(4,5-dibromothiophen-2-yl)-3-morpholin-4-ylpropanoic acid (CID 102844841) is 3-(4,5-dibromothiophen-2-yl)-3-morpholin-4-ylpropanoic acid.
What is the SMILES notation for 3-(4,5-dibromothiophen-2-yl)-3-morpholin-4-ylpropanoic acid?
The canonical SMILES for 3-(4,5-dibromothiophen-2-yl)-3-morpholin-4-ylpropanoic acid is O=C(O)CC(c1cc(Br)c(Br)s1)N1CCOCC1.
What is the InChIKey of 3-(4,5-dibromothiophen-2-yl)-3-morpholin-4-ylpropanoic acid?
The InChIKey is MUXANJJJHOVNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2NO3S/c12-7-5-9(18-11(7)13)8(6-10(15)16)14-1-3-17-4-2-14/h5,8H,1-4,6H2,(H,15,16).
What are the key properties of 3-(4,5-dibromothiophen-2-yl)-3-morpholin-4-ylpropanoic acid?
3-(4,5-dibromothiophen-2-yl)-3-morpholin-4-ylpropanoic acid has a molecular weight of 399.10 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dibromothiophen-2-yl)-3-morpholin-4-ylpropanoic acid is sourced from PubChem (CID 102844841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).