3-[(4-bromo-5-chlorothiophen-2-yl)methyl-ethylamino]propanoic acid

C10H13BrClNO2S — CID 102845004

IUPAC3-[(4-bromo-5-chlorothiophen-2-yl)methyl-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)Cc1cc(Br)c(Cl)s1
InChIInChI=1S/C10H13BrClNO2S/c1-2-13(4-3-9(14)15)6-7-5-8(11)10(12)16-7/h5H,2-4,6H2,1H3,(H,14,15)
InChIKeyMPJPPDIDDFVRHL-UHFFFAOYSA-N
MW326.64 g/mol
LogP3.46
Rot. Bonds6

About 3-[(4-bromo-5-chlorothiophen-2-yl)methyl-ethylamino]propanoic acid

3-[(4-bromo-5-chlorothiophen-2-yl)methyl-ethylamino]propanoic acid (PubChem CID 102845004) has the molecular formula C10H13BrClNO2S and a molecular weight of 326.64 g/mol. Its IUPAC name is 3-[(4-bromo-5-chlorothiophen-2-yl)methyl-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-bromo-5-chlorothiophen-2-yl)methyl-ethylamino]propanoic acid
PubChem CID102845004
Molecular FormulaC10H13BrClNO2S
Molecular Weight326.64 g/mol
Exact Mass324.95
IUPAC Name3-[(4-bromo-5-chlorothiophen-2-yl)methyl-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)Cc1cc(Br)c(Cl)s1
InChIInChI=1S/C10H13BrClNO2S/c1-2-13(4-3-9(14)15)6-7-5-8(11)10(12)16-7/h5H,2-4,6H2,1H3,(H,14,15)
InChIKeyMPJPPDIDDFVRHL-UHFFFAOYSA-N
XLogP3.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.64
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]acetic acid
CID 102844923
2-[(4-bromo-5-chlorothiophen-2-yl)methyl-methylamino]propanoic acid
CID 102845011
2-[(4-bromo-5-chlorothiophen-2-yl)methyl-prop-2-ynylamino]acetic acid
CID 102845170
3-[(4-bromo-5-methylthiophen-2-yl)methyl-methylamino]propanoic acid
CID 102845049
3-[(3-bromo-4-methylphenyl)methyl-ethylamino]propanoic acid
CID 105403572
2-[N-[(4-bromo-5-chlorothiophen-2-yl)methyl]anilino]acetic acid
CID 102844970
4-[(4-bromo-5-chlorothiophen-2-yl)methyl-ethylamino]oxolane-3-carboxylic acid
CID 102845149
3-[(4,5-dibromothiophen-2-yl)methyl-propan-2-ylamino]propanoic acid
CID 102844982
2-[(4-bromo-5-methylthiophen-2-yl)methyl-propylamino]acetic acid
CID 102845057
3-[(3,5-dimethylphenyl)methyl-ethylamino]propanoic acid
CID 54898747
3-[(4,5-dibromothiophen-2-yl)methyl-ethylamino]-2-methylpropanoic acid
CID 102845028
2-(4-bromo-5-chlorothiophen-2-yl)-2-[2-(diethylamino)ethylamino]acetamide
CID 102840263

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-5-chlorothiophen-2-yl)methyl-ethylamino]propanoic acid?
The IUPAC name of 3-[(4-bromo-5-chlorothiophen-2-yl)methyl-ethylamino]propanoic acid (CID 102845004) is 3-[(4-bromo-5-chlorothiophen-2-yl)methyl-ethylamino]propanoic acid.
What is the SMILES notation for 3-[(4-bromo-5-chlorothiophen-2-yl)methyl-ethylamino]propanoic acid?
The canonical SMILES for 3-[(4-bromo-5-chlorothiophen-2-yl)methyl-ethylamino]propanoic acid is CCN(CCC(=O)O)Cc1cc(Br)c(Cl)s1.
What is the InChIKey of 3-[(4-bromo-5-chlorothiophen-2-yl)methyl-ethylamino]propanoic acid?
The InChIKey is MPJPPDIDDFVRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrClNO2S/c1-2-13(4-3-9(14)15)6-7-5-8(11)10(12)16-7/h5H,2-4,6H2,1H3,(H,14,15).
What are the key properties of 3-[(4-bromo-5-chlorothiophen-2-yl)methyl-ethylamino]propanoic acid?
3-[(4-bromo-5-chlorothiophen-2-yl)methyl-ethylamino]propanoic acid has a molecular weight of 326.64 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-5-chlorothiophen-2-yl)methyl-ethylamino]propanoic acid is sourced from PubChem (CID 102845004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).