4-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]benzoic acid

C17H21NO3S — CID 46982877

IUPAC4-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]benzoic acid
SMILESCCC(CO)N(Cc1ccc(C(=O)O)cc1)Cc1ccsc1
InChIInChI=1S/C17H21NO3S/c1-2-16(11-19)18(10-14-7-8-22-12-14)9-13-3-5-15(6-4-13)17(20)21/h3-8,12,16,19H,2,9-11H2,1H3,(H,20,21)
InChIKeyXKEUKSHFPLOBFJ-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.22
Rot. Bonds8

About 4-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]benzoic acid

4-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]benzoic acid (PubChem CID 46982877) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is 4-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]benzoic acid
PubChem CID46982877
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name4-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]benzoic acid
SMILESCCC(CO)N(Cc1ccc(C(=O)O)cc1)Cc1ccsc1
InChIInChI=1S/C17H21NO3S/c1-2-16(11-19)18(10-14-7-8-22-12-14)9-13-3-5-15(6-4-13)17(20)21/h3-8,12,16,19H,2,9-11H2,1H3,(H,20,21)
InChIKeyXKEUKSHFPLOBFJ-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 4-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]benzoic acid (CID 46982877) is 4-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]benzoic acid is CCC(CO)N(Cc1ccc(C(=O)O)cc1)Cc1ccsc1.
What is the InChIKey of 4-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]benzoic acid?
The InChIKey is XKEUKSHFPLOBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-2-16(11-19)18(10-14-7-8-22-12-14)9-13-3-5-15(6-4-13)17(20)21/h3-8,12,16,19H,2,9-11H2,1H3,(H,20,21).
What are the key properties of 4-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]benzoic acid?
4-[[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 4-[[1-hydroxybutan-2-yl(thiophen-3-ylmethyl)amino]methyl]benzoic acid is sourced from PubChem (CID 46982877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).