2-[5-[(2,4-dimethylanilino)methyl]thiophen-2-yl]acetic acid

C15H17NO2S — CID 82894317

IUPAC2-[5-[(2,4-dimethylanilino)methyl]thiophen-2-yl]acetic acid
SMILESCc1ccc(NCc2ccc(CC(=O)O)s2)c(C)c1
InChIInChI=1S/C15H17NO2S/c1-10-3-6-14(11(2)7-10)16-9-13-5-4-12(19-13)8-15(17)18/h3-7,16H,8-9H2,1-2H3,(H,17,18)
InChIKeyBYVHGQDTGFBKMC-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.60
Rot. Bonds5

About 2-[5-[(2,4-dimethylanilino)methyl]thiophen-2-yl]acetic acid

2-[5-[(2,4-dimethylanilino)methyl]thiophen-2-yl]acetic acid (PubChem CID 82894317) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is 2-[5-[(2,4-dimethylanilino)methyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(2,4-dimethylanilino)methyl]thiophen-2-yl]acetic acid
PubChem CID82894317
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name2-[5-[(2,4-dimethylanilino)methyl]thiophen-2-yl]acetic acid
SMILESCc1ccc(NCc2ccc(CC(=O)O)s2)c(C)c1
InChIInChI=1S/C15H17NO2S/c1-10-3-6-14(11(2)7-10)16-9-13-5-4-12(19-13)8-15(17)18/h3-7,16H,8-9H2,1-2H3,(H,17,18)
InChIKeyBYVHGQDTGFBKMC-UHFFFAOYSA-N
XLogP3.60
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-dimethyl-N-[(5-methylthiophen-2-yl)methyl]aniline
CID 28536769
2-[[5-(carboxymethyl)thiophen-2-yl]methylamino]benzoic acid
CID 82894049
2-[5-[(2-propan-2-ylanilino)methyl]thiophen-2-yl]acetic acid
CID 82894689
2-[5-[(4-bromo-2,3-dichloroanilino)methyl]thiophen-2-yl]acetic acid
CID 107787381
methyl 2-[(5-ethylthiophen-2-yl)methylamino]-5-methylbenzoate
CID 63428059
methyl 4-[(5-ethylthiophen-2-yl)methylamino]-3-methylbenzoate
CID 62347155
2-[5-[(2-propoxyanilino)methyl]thiophen-2-yl]acetic acid
CID 82886738
N-[(4-bromothiophen-2-yl)methyl]-2,4-dimethylaniline
CID 28972836
2-[(2,4-dimethylanilino)methyl]-1,3-oxazole-4-carboxylic acid
CID 82295165
2-[5-[(3-ethylanilino)methyl]thiophen-2-yl]acetic acid
CID 82894842
N-[(5-ethylthiophen-2-yl)methyl]-4-iodo-2-methylaniline
CID 63440748
4-[(5-bromothiophen-2-yl)methylamino]-3-methylbenzamide
CID 43706863

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2,4-dimethylanilino)methyl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[(2,4-dimethylanilino)methyl]thiophen-2-yl]acetic acid (CID 82894317) is 2-[5-[(2,4-dimethylanilino)methyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[(2,4-dimethylanilino)methyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[(2,4-dimethylanilino)methyl]thiophen-2-yl]acetic acid is Cc1ccc(NCc2ccc(CC(=O)O)s2)c(C)c1.
What is the InChIKey of 2-[5-[(2,4-dimethylanilino)methyl]thiophen-2-yl]acetic acid?
The InChIKey is BYVHGQDTGFBKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-10-3-6-14(11(2)7-10)16-9-13-5-4-12(19-13)8-15(17)18/h3-7,16H,8-9H2,1-2H3,(H,17,18).
What are the key properties of 2-[5-[(2,4-dimethylanilino)methyl]thiophen-2-yl]acetic acid?
2-[5-[(2,4-dimethylanilino)methyl]thiophen-2-yl]acetic acid has a molecular weight of 275.37 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2,4-dimethylanilino)methyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 82894317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).