3-(1-benzothiophen-5-ylcarbamoylamino)butanoic acid

C13H14N2O3S — CID 65453593

IUPAC3-(1-benzothiophen-5-ylcarbamoylamino)butanoic acid
SMILESCC(CC(=O)O)NC(=O)Nc1ccc2sccc2c1
InChIInChI=1S/C13H14N2O3S/c1-8(6-12(16)17)14-13(18)15-10-2-3-11-9(7-10)4-5-19-11/h2-5,7-8H,6H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyPYXUIYNRKFHFJP-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.89
Rot. Bonds4

About 3-(1-benzothiophen-5-ylcarbamoylamino)butanoic acid

3-(1-benzothiophen-5-ylcarbamoylamino)butanoic acid (PubChem CID 65453593) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 3-(1-benzothiophen-5-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name3-(1-benzothiophen-5-ylcarbamoylamino)butanoic acid
PubChem CID65453593
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name3-(1-benzothiophen-5-ylcarbamoylamino)butanoic acid
SMILESCC(CC(=O)O)NC(=O)Nc1ccc2sccc2c1
InChIInChI=1S/C13H14N2O3S/c1-8(6-12(16)17)14-13(18)15-10-2-3-11-9(7-10)4-5-19-11/h2-5,7-8H,6H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyPYXUIYNRKFHFJP-UHFFFAOYSA-N
XLogP2.89
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-benzothiophen-5-ylcarbamoylamino)-3-methylbutanoic acid
CID 65452969
3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]butanoic acid
CID 61185302
3-(1-benzothiophen-5-ylcarbamoylamino)-2-methoxypropanoic acid
CID 106110264
2-(1-benzothiophen-5-ylamino)propanoic acid
CID 65475467
5-(1-benzothiophen-5-ylamino)-3,3-dimethyl-5-oxopentanoic acid
CID 62935420
3-[1-benzothiophen-5-ylcarbamoyl(methyl)amino]-2-methylpropanoic acid
CID 65451129
N-(1-benzothiophen-5-yl)-2-(propan-2-ylcarbamoylamino)benzamide
CID 55929497
4-amino-5-(1-benzothiophen-5-ylamino)-5-oxopentanoic acid
CID 64897152
3-[(4-ethylphenyl)carbamoylamino]butanoic acid
CID 61190715
3-(1-benzothiophen-5-ylamino)-2,2-dimethyl-3-oxopropanoic acid
CID 82821596
2-acetamido-N-(1-benzothiophen-5-yl)-3-sulfanylpropanamide
CID 107769632
N-(1-benzothiophen-5-yl)-2,2-diphenylacetamide
CID 3632850

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-5-ylcarbamoylamino)butanoic acid?
The IUPAC name of 3-(1-benzothiophen-5-ylcarbamoylamino)butanoic acid (CID 65453593) is 3-(1-benzothiophen-5-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for 3-(1-benzothiophen-5-ylcarbamoylamino)butanoic acid?
The canonical SMILES for 3-(1-benzothiophen-5-ylcarbamoylamino)butanoic acid is CC(CC(=O)O)NC(=O)Nc1ccc2sccc2c1.
What is the InChIKey of 3-(1-benzothiophen-5-ylcarbamoylamino)butanoic acid?
The InChIKey is PYXUIYNRKFHFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-8(6-12(16)17)14-13(18)15-10-2-3-11-9(7-10)4-5-19-11/h2-5,7-8H,6H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-(1-benzothiophen-5-ylcarbamoylamino)butanoic acid?
3-(1-benzothiophen-5-ylcarbamoylamino)butanoic acid has a molecular weight of 278.33 g/mol, XLogP of 2.89, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-5-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 65453593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).