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

C13H12ClNO2S — CID 102822767

IUPAC3-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoic acid
SMILESCN(Cc1ccc(Cl)s1)c1cccc(C(=O)O)c1
InChIInChI=1S/C13H12ClNO2S/c1-15(8-11-5-6-12(14)18-11)10-4-2-3-9(7-10)13(16)17/h2-7H,8H2,1H3,(H,16,17)
InChIKeyHCVUOTVMUYARKB-UHFFFAOYSA-N
MW281.76 g/mol
LogP3.74
Rot. Bonds4

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

3-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoic acid (PubChem CID 102822767) has the molecular formula C13H12ClNO2S and a molecular weight of 281.76 g/mol. Its IUPAC name is 3-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoic acid.

Molecular Properties

Compound Name3-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoic acid
PubChem CID102822767
Molecular FormulaC13H12ClNO2S
Molecular Weight281.76 g/mol
Exact Mass281.03
IUPAC Name3-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoic acid
SMILESCN(Cc1ccc(Cl)s1)c1cccc(C(=O)O)c1
InChIInChI=1S/C13H12ClNO2S/c1-15(8-11-5-6-12(14)18-11)10-4-2-3-9(7-10)13(16)17/h2-7H,8H2,1H3,(H,16,17)
InChIKeyHCVUOTVMUYARKB-UHFFFAOYSA-N
XLogP3.74
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-methylbenzoic acid
CID 62136632
4-amino-3-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoic acid
CID 82786044
N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzamide
CID 60646136
4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-nitrobenzoic acid
CID 60651614
3-chloro-4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]benzoic acid
CID 102669868
5-[(3-fluoro-N-methylanilino)methyl]thiophene-2-carboxylic acid
CID 55183444
3-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzamide
CID 54906056
3-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,2-dimethyl-1-phenylpropan-1-one
CID 63193847
2-[2-chloro-4-[(5-chlorothiophen-2-yl)methyl-methylamino]phenyl]-2-(4-chlorophenyl)propanamide
CID 172853206
5-bromo-2-[(5-chlorothiophen-2-yl)methyl-methylamino]pyridine-3-carboxylic acid
CID 62000773
3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzoic acid
CID 102822761
4-(aminomethyl)-N-[(5-chlorothiophen-2-yl)methyl]-N-methylaniline
CID 61438708

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoic acid?
The IUPAC name of 3-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoic acid (CID 102822767) is 3-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoic acid.
What is the SMILES notation for 3-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoic acid?
The canonical SMILES for 3-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoic acid is CN(Cc1ccc(Cl)s1)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoic acid?
The InChIKey is HCVUOTVMUYARKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2S/c1-15(8-11-5-6-12(14)18-11)10-4-2-3-9(7-10)13(16)17/h2-7H,8H2,1H3,(H,16,17).
What are the key properties of 3-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoic acid?
3-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoic acid has a molecular weight of 281.76 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chlorothiophen-2-yl)methyl-methylamino]benzoic acid is sourced from PubChem (CID 102822767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).