3-methyl-2-(1-thiophen-2-ylbutylamino)benzoic acid

C16H19NO2S — CID 107111959

IUPAC3-methyl-2-(1-thiophen-2-ylbutylamino)benzoic acid
SMILESCCCC(Nc1c(C)cccc1C(=O)O)c1cccs1
InChIInChI=1S/C16H19NO2S/c1-3-6-13(14-9-5-10-20-14)17-15-11(2)7-4-8-12(15)16(18)19/h4-5,7-10,13,17H,3,6H2,1-2H3,(H,18,19)
InChIKeyQFBOKYWCZRFYGD-UHFFFAOYSA-N
MW289.40 g/mol
LogP4.71
Rot. Bonds6

About 3-methyl-2-(1-thiophen-2-ylbutylamino)benzoic acid

3-methyl-2-(1-thiophen-2-ylbutylamino)benzoic acid (PubChem CID 107111959) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 3-methyl-2-(1-thiophen-2-ylbutylamino)benzoic acid.

Molecular Properties

Compound Name3-methyl-2-(1-thiophen-2-ylbutylamino)benzoic acid
PubChem CID107111959
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name3-methyl-2-(1-thiophen-2-ylbutylamino)benzoic acid
SMILESCCCC(Nc1c(C)cccc1C(=O)O)c1cccs1
InChIInChI=1S/C16H19NO2S/c1-3-6-13(14-9-5-10-20-14)17-15-11(2)7-4-8-12(15)16(18)19/h4-5,7-10,13,17H,3,6H2,1-2H3,(H,18,19)
InChIKeyQFBOKYWCZRFYGD-UHFFFAOYSA-N
XLogP4.71
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 ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-4-(1-thiophen-2-ylbutylamino)benzoic acid
CID 81282435
4-bromo-2-(1-thiophen-2-ylbutylamino)benzoic acid
CID 114907313
3-oxo-3-(1-thiophen-2-ylbutylamino)propanoic acid
CID 62231148
3-methyl-5-(1-thiophen-2-ylbutylamino)-1,2-thiazole-4-carboxylic acid
CID 79402140
ethyl 2-(1-thiophen-2-ylbutylamino)butanoate
CID 64668989
N-[(1S)-1-thiophen-2-ylbutyl]hydroxylamine
CID 131230047
2-methyl-2-(1-thiophen-2-ylbutylamino)propanoic acid
CID 114996883
3-methyl-2-N-(1-thiophen-2-ylpropyl)benzene-1,2-diamine
CID 115550269
3-methyl-2-(1-thiophen-2-ylbutylamino)butanoic acid
CID 103244536
3-amino-3-sulfanylidene-N-(1-thiophen-2-ylbutyl)propanamide
CID 55134581
6-methyl-N-(1-thiophen-2-ylbutyl)pyridin-2-amine
CID 54962999
2,2-difluoro-N-(1-thiophen-2-ylbutyl)acetamide
CID 103515707

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(1-thiophen-2-ylbutylamino)benzoic acid?
The IUPAC name of 3-methyl-2-(1-thiophen-2-ylbutylamino)benzoic acid (CID 107111959) is 3-methyl-2-(1-thiophen-2-ylbutylamino)benzoic acid.
What is the SMILES notation for 3-methyl-2-(1-thiophen-2-ylbutylamino)benzoic acid?
The canonical SMILES for 3-methyl-2-(1-thiophen-2-ylbutylamino)benzoic acid is CCCC(Nc1c(C)cccc1C(=O)O)c1cccs1.
What is the InChIKey of 3-methyl-2-(1-thiophen-2-ylbutylamino)benzoic acid?
The InChIKey is QFBOKYWCZRFYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-3-6-13(14-9-5-10-20-14)17-15-11(2)7-4-8-12(15)16(18)19/h4-5,7-10,13,17H,3,6H2,1-2H3,(H,18,19).
What are the key properties of 3-methyl-2-(1-thiophen-2-ylbutylamino)benzoic acid?
3-methyl-2-(1-thiophen-2-ylbutylamino)benzoic acid has a molecular weight of 289.40 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(1-thiophen-2-ylbutylamino)benzoic acid is sourced from PubChem (CID 107111959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).