3-[1-benzothiophen-5-ylcarbamoyl(methyl)amino]-2-methylpropanoic acid

C14H16N2O3S — CID 65451129

IUPAC3-[1-benzothiophen-5-ylcarbamoyl(methyl)amino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)Nc1ccc2sccc2c1)C(=O)O
InChIInChI=1S/C14H16N2O3S/c1-9(13(17)18)8-16(2)14(19)15-11-3-4-12-10(7-11)5-6-20-12/h3-7,9H,8H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyJATJQJLCWKKNFH-UHFFFAOYSA-N
MW292.36 g/mol
LogP3.09
Rot. Bonds4

About 3-[1-benzothiophen-5-ylcarbamoyl(methyl)amino]-2-methylpropanoic acid

3-[1-benzothiophen-5-ylcarbamoyl(methyl)amino]-2-methylpropanoic acid (PubChem CID 65451129) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-[1-benzothiophen-5-ylcarbamoyl(methyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[1-benzothiophen-5-ylcarbamoyl(methyl)amino]-2-methylpropanoic acid
PubChem CID65451129
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name3-[1-benzothiophen-5-ylcarbamoyl(methyl)amino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)Nc1ccc2sccc2c1)C(=O)O
InChIInChI=1S/C14H16N2O3S/c1-9(13(17)18)8-16(2)14(19)15-11-3-4-12-10(7-11)5-6-20-12/h3-7,9H,8H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyJATJQJLCWKKNFH-UHFFFAOYSA-N
XLogP3.09
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-benzothiophen-5-ylamino)propanoic acid
CID 65475467
3-[(3-iodo-4-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 114257758
3-[(4-bromo-3-methoxyphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 82859933
2-methyl-3-[methyl-[(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl)carbamoyl]amino]propanoic acid
CID 122103283
(2R)-2-amino-N-(1-benzothiophen-5-yl)-4-methylpentanamide
CID 104902766
(2S)-2-amino-N-(1-benzothiophen-5-yl)-4-methylpentanamide
CID 61179447
2-methyl-3-[methyl(thieno[3,2-b]thiophene-5-carbonyl)amino]propanoic acid
CID 80733667
3-[(4-butan-2-yloxyphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122077718
3-(1-benzothiophen-5-ylcarbamoylamino)-3-methylbutanoic acid
CID 65452969
2-methyl-3-[methyl-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]amino]propanoic acid
CID 122074743
3-(1-benzothiophen-5-ylcarbamoylamino)-2-methoxypropanoic acid
CID 106110264
3-(1-benzothiophen-5-ylamino)-2,2-dimethyl-3-oxopropanoic acid
CID 82821596

Frequently Asked Questions

What is the IUPAC name of 3-[1-benzothiophen-5-ylcarbamoyl(methyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[1-benzothiophen-5-ylcarbamoyl(methyl)amino]-2-methylpropanoic acid (CID 65451129) is 3-[1-benzothiophen-5-ylcarbamoyl(methyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[1-benzothiophen-5-ylcarbamoyl(methyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[1-benzothiophen-5-ylcarbamoyl(methyl)amino]-2-methylpropanoic acid is CC(CN(C)C(=O)Nc1ccc2sccc2c1)C(=O)O.
What is the InChIKey of 3-[1-benzothiophen-5-ylcarbamoyl(methyl)amino]-2-methylpropanoic acid?
The InChIKey is JATJQJLCWKKNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-9(13(17)18)8-16(2)14(19)15-11-3-4-12-10(7-11)5-6-20-12/h3-7,9H,8H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 3-[1-benzothiophen-5-ylcarbamoyl(methyl)amino]-2-methylpropanoic acid?
3-[1-benzothiophen-5-ylcarbamoyl(methyl)amino]-2-methylpropanoic acid has a molecular weight of 292.36 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-benzothiophen-5-ylcarbamoyl(methyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 65451129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).