3-chloro-4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]benzoic acid

C14H13Cl2NO2S — CID 102669868

IUPAC3-chloro-4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]benzoic acid
SMILESCN(Cc1ccc(Cl)s1)Cc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C14H13Cl2NO2S/c1-17(8-11-4-5-13(16)20-11)7-10-3-2-9(14(18)19)6-12(10)15/h2-6H,7-8H2,1H3,(H,18,19)
InChIKeyUKIMDIQVOPJOLA-UHFFFAOYSA-N
MW330.24 g/mol
LogP4.39
Rot. Bonds5

About 3-chloro-4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]benzoic acid

3-chloro-4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]benzoic acid (PubChem CID 102669868) has the molecular formula C14H13Cl2NO2S and a molecular weight of 330.24 g/mol. Its IUPAC name is 3-chloro-4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]benzoic acid
PubChem CID102669868
Molecular FormulaC14H13Cl2NO2S
Molecular Weight330.24 g/mol
Exact Mass329.00
IUPAC Name3-chloro-4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]benzoic acid
SMILESCN(Cc1ccc(Cl)s1)Cc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C14H13Cl2NO2S/c1-17(8-11-4-5-13(16)20-11)7-10-3-2-9(14(18)19)6-12(10)15/h2-6H,7-8H2,1H3,(H,18,19)
InChIKeyUKIMDIQVOPJOLA-UHFFFAOYSA-N
XLogP4.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.24
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-chloro-4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]benzoic acid with MolForge

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Related Compounds

4-[[butyl(methyl)amino]methyl]-3-chlorobenzoic acid
CID 102669802
4-amino-3-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoic acid
CID 82786044
3-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoic acid
CID 102822767
2-amino-6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]benzoic acid
CID 104824459
3-chloro-4-[[cyclobutyl(methyl)amino]methyl]benzoic acid
CID 102670029
1-[(5-chlorothiophen-2-yl)methyl-methylamino]propan-2-one
CID 62053436
4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]pyridine-2-carboxylic acid
CID 63883391
4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-nitrobenzoic acid
CID 60651614
3-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,2-dimethyl-1-phenylpropan-1-one
CID 63193847
3-[[(2-chlorophenyl)methyl-methylamino]methyl]-4-fluorobenzoic acid
CID 63074911
3-chloro-4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]benzoic acid
CID 102670015
4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3-(trifluoromethyl)aniline
CID 81117412

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]benzoic acid?
The IUPAC name of 3-chloro-4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]benzoic acid (CID 102669868) is 3-chloro-4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]benzoic acid is CN(Cc1ccc(Cl)s1)Cc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]benzoic acid?
The InChIKey is UKIMDIQVOPJOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO2S/c1-17(8-11-4-5-13(16)20-11)7-10-3-2-9(14(18)19)6-12(10)15/h2-6H,7-8H2,1H3,(H,18,19).
What are the key properties of 3-chloro-4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]benzoic acid?
3-chloro-4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]benzoic acid has a molecular weight of 330.24 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]benzoic acid is sourced from PubChem (CID 102669868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).