3-[1-benzothiophen-5-ylmethylcarbamoyl(methyl)amino]propanoic acid

C14H16N2O3S — CID 122014671

IUPAC3-[1-benzothiophen-5-ylmethylcarbamoyl(methyl)amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)NCc1ccc2sccc2c1
InChIInChI=1S/C14H16N2O3S/c1-16(6-4-13(17)18)14(19)15-9-10-2-3-12-11(8-10)5-7-20-12/h2-3,5,7-8H,4,6,9H2,1H3,(H,15,19)(H,17,18)
InChIKeyLWGNCGBEJJKLRP-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.52
Rot. Bonds5

About 3-[1-benzothiophen-5-ylmethylcarbamoyl(methyl)amino]propanoic acid

3-[1-benzothiophen-5-ylmethylcarbamoyl(methyl)amino]propanoic acid (PubChem CID 122014671) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-[1-benzothiophen-5-ylmethylcarbamoyl(methyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[1-benzothiophen-5-ylmethylcarbamoyl(methyl)amino]propanoic acid
PubChem CID122014671
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name3-[1-benzothiophen-5-ylmethylcarbamoyl(methyl)amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)NCc1ccc2sccc2c1
InChIInChI=1S/C14H16N2O3S/c1-16(6-4-13(17)18)14(19)15-9-10-2-3-12-11(8-10)5-7-20-12/h2-3,5,7-8H,4,6,9H2,1H3,(H,15,19)(H,17,18)
InChIKeyLWGNCGBEJJKLRP-UHFFFAOYSA-N
XLogP2.52
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1-benzothiophen-5-ylmethylcarbamoylamino)butanoic acid
CID 122014668
3-[(3-chlorophenyl)methylcarbamoyl-methylamino]propanoic acid
CID 62532266
3-[[4-(2-hydroxypropan-2-yl)phenyl]methylcarbamoyl-methylamino]propanoic acid
CID 122010565
3-[methyl-[(3-propan-2-ylphenyl)methylcarbamoyl]amino]propanoic acid
CID 122010578
3-[methyl-[[3-(3-methylphenyl)phenyl]methylcarbamoyl]amino]propanoic acid
CID 122000215
3-[[3-(4-methoxycarbonyl-1,3-thiazol-2-yl)phenyl]methylcarbamoyl-methylamino]propanoic acid
CID 122011600
4-[(3-fluorophenyl)methylcarbamoyl-methylamino]butanoic acid
CID 43329847
3-benzyl-1-[2-[benzylcarbamoyl(methyl)amino]ethyl]-1-methylurea
CID 44533095
(2S)-N-(1-benzothiophen-5-ylmethyl)-1,4-dioxane-2-carboxamide
CID 125143390
5-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]-1-benzothiophene
CID 131900878
2-(1-benzothiophen-5-yl)-N-[2-[4-[(dimethylamino)methyl]phenyl]ethyl]acetamide
CID 166370495
3-[[2-(dimethylamino)quinolin-4-yl]methylcarbamoyl-methylamino]propanoic acid
CID 122004546

Frequently Asked Questions

What is the IUPAC name of 3-[1-benzothiophen-5-ylmethylcarbamoyl(methyl)amino]propanoic acid?
The IUPAC name of 3-[1-benzothiophen-5-ylmethylcarbamoyl(methyl)amino]propanoic acid (CID 122014671) is 3-[1-benzothiophen-5-ylmethylcarbamoyl(methyl)amino]propanoic acid.
What is the SMILES notation for 3-[1-benzothiophen-5-ylmethylcarbamoyl(methyl)amino]propanoic acid?
The canonical SMILES for 3-[1-benzothiophen-5-ylmethylcarbamoyl(methyl)amino]propanoic acid is CN(CCC(=O)O)C(=O)NCc1ccc2sccc2c1.
What is the InChIKey of 3-[1-benzothiophen-5-ylmethylcarbamoyl(methyl)amino]propanoic acid?
The InChIKey is LWGNCGBEJJKLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-16(6-4-13(17)18)14(19)15-9-10-2-3-12-11(8-10)5-7-20-12/h2-3,5,7-8H,4,6,9H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 3-[1-benzothiophen-5-ylmethylcarbamoyl(methyl)amino]propanoic acid?
3-[1-benzothiophen-5-ylmethylcarbamoyl(methyl)amino]propanoic acid has a molecular weight of 292.36 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-benzothiophen-5-ylmethylcarbamoyl(methyl)amino]propanoic acid is sourced from PubChem (CID 122014671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).