3-(1-benzothiophene-2-carbonylamino)-2-methoxypropanoic acid

C13H13NO4S — CID 106107256

IUPAC3-(1-benzothiophene-2-carbonylamino)-2-methoxypropanoic acid
SMILESCOC(CNC(=O)c1cc2ccccc2s1)C(=O)O
InChIInChI=1S/C13H13NO4S/c1-18-9(13(16)17)7-14-12(15)11-6-8-4-2-3-5-10(8)19-11/h2-6,9H,7H2,1H3,(H,14,15)(H,16,17)
InChIKeyKPNWHEXAAFMDGM-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.73
Rot. Bonds5

About 3-(1-benzothiophene-2-carbonylamino)-2-methoxypropanoic acid

3-(1-benzothiophene-2-carbonylamino)-2-methoxypropanoic acid (PubChem CID 106107256) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is 3-(1-benzothiophene-2-carbonylamino)-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-(1-benzothiophene-2-carbonylamino)-2-methoxypropanoic acid
PubChem CID106107256
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Name3-(1-benzothiophene-2-carbonylamino)-2-methoxypropanoic acid
SMILESCOC(CNC(=O)c1cc2ccccc2s1)C(=O)O
InChIInChI=1S/C13H13NO4S/c1-18-9(13(16)17)7-14-12(15)11-6-8-4-2-3-5-10(8)19-11/h2-6,9H,7H2,1H3,(H,14,15)(H,16,17)
InChIKeyKPNWHEXAAFMDGM-UHFFFAOYSA-N
XLogP1.73
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,2-dimethoxyethyl)-1-benzothiophene-2-carboxamide
CID 60682166
3-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]-2-methoxypropanoic acid
CID 106108110
methyl 3-(1-benzothiophene-2-carbonylamino)-2-hydroxypropanoate
CID 103879191
N-(2-hydroxy-2-phenylethyl)-1-benzothiophene-2-carboxamide
CID 43393393
N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1-benzothiophene-2-carboxamide
CID 110889455
N-(3,3,3-trifluoro-2-hydroxypropyl)-1-benzothiophene-2-carboxamide
CID 103723346
N-(2,3-dihydroxypropyl)-1-benzothiophene-2-carboxamide
CID 66176243
N-(2-hydroxypentyl)-1-benzothiophene-2-carboxamide
CID 110209283
N-(2-bromo-3-ethylpentyl)-1-benzothiophene-2-carboxamide
CID 106288355
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-1-benzothiophene-2-carboxamide
CID 62665755
N-(2-chloro-4,4-dimethylpentyl)-1-benzothiophene-2-carboxamide
CID 107157129
2-(1-benzothiophene-2-carbonylamino)butanoic acid
CID 43388189

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophene-2-carbonylamino)-2-methoxypropanoic acid?
The IUPAC name of 3-(1-benzothiophene-2-carbonylamino)-2-methoxypropanoic acid (CID 106107256) is 3-(1-benzothiophene-2-carbonylamino)-2-methoxypropanoic acid.
What is the SMILES notation for 3-(1-benzothiophene-2-carbonylamino)-2-methoxypropanoic acid?
The canonical SMILES for 3-(1-benzothiophene-2-carbonylamino)-2-methoxypropanoic acid is COC(CNC(=O)c1cc2ccccc2s1)C(=O)O.
What is the InChIKey of 3-(1-benzothiophene-2-carbonylamino)-2-methoxypropanoic acid?
The InChIKey is KPNWHEXAAFMDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c1-18-9(13(16)17)7-14-12(15)11-6-8-4-2-3-5-10(8)19-11/h2-6,9H,7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-(1-benzothiophene-2-carbonylamino)-2-methoxypropanoic acid?
3-(1-benzothiophene-2-carbonylamino)-2-methoxypropanoic acid has a molecular weight of 279.32 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophene-2-carbonylamino)-2-methoxypropanoic acid is sourced from PubChem (CID 106107256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).