2-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]benzoic acid

C17H21NO3S — CID 46993252

IUPAC2-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]benzoic acid
SMILESCCC(CO)N(Cc1ccsc1)Cc1ccccc1C(=O)O
InChIInChI=1S/C17H21NO3S/c1-2-15(11-19)18(9-13-7-8-22-12-13)10-14-5-3-4-6-16(14)17(20)21/h3-8,12,15,19H,2,9-11H2,1H3,(H,20,21)
InChIKeyBHFRGRAWWBZUSQ-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.22
Rot. Bonds8

About 2-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]benzoic acid

2-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]benzoic acid (PubChem CID 46993252) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is 2-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]benzoic acid
PubChem CID46993252
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name2-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]benzoic acid
SMILESCCC(CO)N(Cc1ccsc1)Cc1ccccc1C(=O)O
InChIInChI=1S/C17H21NO3S/c1-2-15(11-19)18(9-13-7-8-22-12-13)10-14-5-3-4-6-16(14)17(20)21/h3-8,12,15,19H,2,9-11H2,1H3,(H,20,21)
InChIKeyBHFRGRAWWBZUSQ-UHFFFAOYSA-N
XLogP3.22
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]benzoic acid?
The IUPAC name of 2-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]benzoic acid (CID 46993252) is 2-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]benzoic acid.
What is the SMILES notation for 2-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]benzoic acid?
The canonical SMILES for 2-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]benzoic acid is CCC(CO)N(Cc1ccsc1)Cc1ccccc1C(=O)O.
What is the InChIKey of 2-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]benzoic acid?
The InChIKey is BHFRGRAWWBZUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-2-15(11-19)18(9-13-7-8-22-12-13)10-14-5-3-4-6-16(14)17(20)21/h3-8,12,15,19H,2,9-11H2,1H3,(H,20,21).
What are the key properties of 2-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]benzoic acid?
2-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]benzoic acid has a molecular weight of 319.43 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]benzoic acid is sourced from PubChem (CID 46993252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).