2-[5-[(2-propan-2-ylanilino)methyl]thiophen-2-yl]acetic acid

C16H19NO2S — CID 82894689

IUPAC2-[5-[(2-propan-2-ylanilino)methyl]thiophen-2-yl]acetic acid
SMILESCC(C)c1ccccc1NCc1ccc(CC(=O)O)s1
InChIInChI=1S/C16H19NO2S/c1-11(2)14-5-3-4-6-15(14)17-10-13-8-7-12(20-13)9-16(18)19/h3-8,11,17H,9-10H2,1-2H3,(H,18,19)
InChIKeyBBOMEEIVWBPTPP-UHFFFAOYSA-N
MW289.40 g/mol
LogP4.11
Rot. Bonds6

About 2-[5-[(2-propan-2-ylanilino)methyl]thiophen-2-yl]acetic acid

2-[5-[(2-propan-2-ylanilino)methyl]thiophen-2-yl]acetic acid (PubChem CID 82894689) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-[5-[(2-propan-2-ylanilino)methyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(2-propan-2-ylanilino)methyl]thiophen-2-yl]acetic acid
PubChem CID82894689
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name2-[5-[(2-propan-2-ylanilino)methyl]thiophen-2-yl]acetic acid
SMILESCC(C)c1ccccc1NCc1ccc(CC(=O)O)s1
InChIInChI=1S/C16H19NO2S/c1-11(2)14-5-3-4-6-15(14)17-10-13-8-7-12(20-13)9-16(18)19/h3-8,11,17H,9-10H2,1-2H3,(H,18,19)
InChIKeyBBOMEEIVWBPTPP-UHFFFAOYSA-N
XLogP4.11
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[5-(carboxymethyl)thiophen-2-yl]methylamino]benzoic acid
CID 82894049
2-[5-[(2-propoxyanilino)methyl]thiophen-2-yl]acetic acid
CID 82886738
2-[[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]methylamino]benzoic acid
CID 82886705
2-[5-[(2,4-dimethylanilino)methyl]thiophen-2-yl]acetic acid
CID 82894317
2-[5-[(4-propan-2-yloxyanilino)methyl]thiophen-2-yl]acetic acid
CID 82886527
2-[5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]thiophen-2-yl]acetic acid
CID 82893950
2-[5-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]thiophen-2-yl]acetic acid
CID 102903995
2-[5-[(ethoxyamino)methyl]thiophen-2-yl]acetic acid
CID 82885844
2-[5-[(4-bromo-2,3-dichloroanilino)methyl]thiophen-2-yl]acetic acid
CID 107787381
methyl 2-[5-[(2-fluoroanilino)methyl]thiophen-2-yl]acetate
CID 82894694
2-[5-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]thiophen-2-yl]acetic acid
CID 105057816
2-(2-propan-2-ylphenyl)acetic acid;hydrochloride
CID 70396456

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-propan-2-ylanilino)methyl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[(2-propan-2-ylanilino)methyl]thiophen-2-yl]acetic acid (CID 82894689) is 2-[5-[(2-propan-2-ylanilino)methyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[(2-propan-2-ylanilino)methyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[(2-propan-2-ylanilino)methyl]thiophen-2-yl]acetic acid is CC(C)c1ccccc1NCc1ccc(CC(=O)O)s1.
What is the InChIKey of 2-[5-[(2-propan-2-ylanilino)methyl]thiophen-2-yl]acetic acid?
The InChIKey is BBOMEEIVWBPTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-11(2)14-5-3-4-6-15(14)17-10-13-8-7-12(20-13)9-16(18)19/h3-8,11,17H,9-10H2,1-2H3,(H,18,19).
What are the key properties of 2-[5-[(2-propan-2-ylanilino)methyl]thiophen-2-yl]acetic acid?
2-[5-[(2-propan-2-ylanilino)methyl]thiophen-2-yl]acetic acid has a molecular weight of 289.40 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-propan-2-ylanilino)methyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 82894689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).