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

C12H15BrClNO3S — CID 102845149

IUPAC4-[(4-bromo-5-chlorothiophen-2-yl)methyl-ethylamino]oxolane-3-carboxylic acid
SMILESCCN(Cc1cc(Br)c(Cl)s1)C1COCC1C(=O)O
InChIInChI=1S/C12H15BrClNO3S/c1-2-15(4-7-3-9(13)11(14)19-7)10-6-18-5-8(10)12(16)17/h3,8,10H,2,4-6H2,1H3,(H,16,17)
InChIKeyIHFZZOHJCJAVDF-UHFFFAOYSA-N
MW368.68 g/mol
LogP3.09
Rot. Bonds5

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

4-[(4-bromo-5-chlorothiophen-2-yl)methyl-ethylamino]oxolane-3-carboxylic acid (PubChem CID 102845149) has the molecular formula C12H15BrClNO3S and a molecular weight of 368.68 g/mol. Its IUPAC name is 4-[(4-bromo-5-chlorothiophen-2-yl)methyl-ethylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(4-bromo-5-chlorothiophen-2-yl)methyl-ethylamino]oxolane-3-carboxylic acid
PubChem CID102845149
Molecular FormulaC12H15BrClNO3S
Molecular Weight368.68 g/mol
Exact Mass366.96
IUPAC Name4-[(4-bromo-5-chlorothiophen-2-yl)methyl-ethylamino]oxolane-3-carboxylic acid
SMILESCCN(Cc1cc(Br)c(Cl)s1)C1COCC1C(=O)O
InChIInChI=1S/C12H15BrClNO3S/c1-2-15(4-7-3-9(13)11(14)19-7)10-6-18-5-8(10)12(16)17/h3,8,10H,2,4-6H2,1H3,(H,16,17)
InChIKeyIHFZZOHJCJAVDF-UHFFFAOYSA-N
XLogP3.09
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.68
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-bromofuran-2-yl)methyl-ethylamino]oxolane-3-carboxylic acid
CID 106889571
4-[(3-chloro-4-fluorophenyl)methyl-ethylamino]oxolane-3-carboxylic acid
CID 81157408
4-[ethyl-[(4-fluoro-3-methylphenyl)methyl]amino]oxolane-3-carboxylic acid
CID 66245722
4-[[4-(dimethylamino)phenyl]methyl-ethylamino]oxolane-3-carboxylic acid
CID 66245915
4-[(5-bromothiophen-2-yl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66238008
4-[ethyl-[(4-methylsulfanylphenyl)methyl]amino]oxolane-3-carboxylic acid
CID 66245299
4-[ethyl-[(2-methylpyrazol-3-yl)methyl]amino]oxolane-3-carboxylic acid
CID 66246701
4-[(2,3-dimethylphenyl)methyl-ethylamino]oxolane-3-carboxylic acid
CID 66246912
4-[(3-bromo-4-chlorobenzoyl)-ethylamino]oxolane-3-carboxylic acid
CID 107997975
4-[(4-bromo-3-chlorobenzoyl)-ethylamino]oxolane-3-carboxylic acid
CID 81290208
4-[ethyl-[(2-propylpyrazol-3-yl)methyl]amino]oxolane-3-carboxylic acid
CID 114558024
4-[(2,5-dichlorothiophen-3-yl)sulfonyl-ethylamino]oxolane-3-carboxylic acid
CID 66246843

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-5-chlorothiophen-2-yl)methyl-ethylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(4-bromo-5-chlorothiophen-2-yl)methyl-ethylamino]oxolane-3-carboxylic acid (CID 102845149) is 4-[(4-bromo-5-chlorothiophen-2-yl)methyl-ethylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(4-bromo-5-chlorothiophen-2-yl)methyl-ethylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(4-bromo-5-chlorothiophen-2-yl)methyl-ethylamino]oxolane-3-carboxylic acid is CCN(Cc1cc(Br)c(Cl)s1)C1COCC1C(=O)O.
What is the InChIKey of 4-[(4-bromo-5-chlorothiophen-2-yl)methyl-ethylamino]oxolane-3-carboxylic acid?
The InChIKey is IHFZZOHJCJAVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO3S/c1-2-15(4-7-3-9(13)11(14)19-7)10-6-18-5-8(10)12(16)17/h3,8,10H,2,4-6H2,1H3,(H,16,17).
What are the key properties of 4-[(4-bromo-5-chlorothiophen-2-yl)methyl-ethylamino]oxolane-3-carboxylic acid?
4-[(4-bromo-5-chlorothiophen-2-yl)methyl-ethylamino]oxolane-3-carboxylic acid has a molecular weight of 368.68 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-5-chlorothiophen-2-yl)methyl-ethylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 102845149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).