3-[3-ethoxypropyl-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]-2-methylpropanoic acid

C19H24FNO4S — CID 119208559

IUPAC3-[3-ethoxypropyl-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]-2-methylpropanoic acid
SMILESCCOCCCN(CC(C)C(=O)O)C(=O)c1sc2cccc(F)c2c1C
InChIInChI=1S/C19H24FNO4S/c1-4-25-10-6-9-21(11-12(2)19(23)24)18(22)17-13(3)16-14(20)7-5-8-15(16)26-17/h5,7-8,12H,4,6,9-11H2,1-3H3,(H,23,24)
InChIKeyUUCWKCMAAKBCSC-UHFFFAOYSA-N
MW381.47 g/mol
LogP3.94
Rot. Bonds9

About 3-[3-ethoxypropyl-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]-2-methylpropanoic acid

3-[3-ethoxypropyl-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]-2-methylpropanoic acid (PubChem CID 119208559) has the molecular formula C19H24FNO4S and a molecular weight of 381.47 g/mol. Its IUPAC name is 3-[3-ethoxypropyl-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-ethoxypropyl-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]-2-methylpropanoic acid
PubChem CID119208559
Molecular FormulaC19H24FNO4S
Molecular Weight381.47 g/mol
Exact Mass381.14
IUPAC Name3-[3-ethoxypropyl-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]-2-methylpropanoic acid
SMILESCCOCCCN(CC(C)C(=O)O)C(=O)c1sc2cccc(F)c2c1C
InChIInChI=1S/C19H24FNO4S/c1-4-25-10-6-9-21(11-12(2)19(23)24)18(22)17-13(3)16-14(20)7-5-8-15(16)26-17/h5,7-8,12H,4,6,9-11H2,1-3H3,(H,23,24)
InChIKeyUUCWKCMAAKBCSC-UHFFFAOYSA-N
XLogP3.94
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3-ethoxypropyl-(3-methylthiophene-2-carbonyl)amino]-2-methylpropanoic acid
CID 119208280
3-[3-ethoxypropyl-(4-fluoro-3-methoxybenzoyl)amino]-2-methylpropanoic acid
CID 120520259
3-[(1,5-dimethylpyrrole-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 119208438
3-[(2-chlorobenzoyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 119208279
3-[3-ethoxypropyl-(3-methylpyridine-2-carbonyl)amino]-2-methylpropanoic acid
CID 120520296
3-[3-ethoxypropyl-(3-pyrrol-1-ylbenzoyl)amino]-2-methylpropanoic acid
CID 119208614
3-[3-ethoxypropyl-(1-methylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 119208607
3-[3-ethoxypropyl(1H-indole-6-carbonyl)amino]-2-methylpropanoic acid
CID 119208488
3-[(5-chloropyridine-2-carbonyl)-(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 120520331
3-[acetyl(3-ethoxypropyl)amino]-2-methylpropanoic acid
CID 82323212
3-[3-ethoxypropyl-(7-fluoro-2-methylquinoline-3-carbonyl)amino]-2-methylpropanoic acid
CID 119208299
4-[(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)-methylamino]butanoic acid
CID 43359947

Frequently Asked Questions

What is the IUPAC name of 3-[3-ethoxypropyl-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[3-ethoxypropyl-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]-2-methylpropanoic acid (CID 119208559) is 3-[3-ethoxypropyl-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-ethoxypropyl-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-ethoxypropyl-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]-2-methylpropanoic acid is CCOCCCN(CC(C)C(=O)O)C(=O)c1sc2cccc(F)c2c1C.
What is the InChIKey of 3-[3-ethoxypropyl-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]-2-methylpropanoic acid?
The InChIKey is UUCWKCMAAKBCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FNO4S/c1-4-25-10-6-9-21(11-12(2)19(23)24)18(22)17-13(3)16-14(20)7-5-8-15(16)26-17/h5,7-8,12H,4,6,9-11H2,1-3H3,(H,23,24).
What are the key properties of 3-[3-ethoxypropyl-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]-2-methylpropanoic acid?
3-[3-ethoxypropyl-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]-2-methylpropanoic acid has a molecular weight of 381.47 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethoxypropyl-(4-fluoro-3-methyl-1-benzothiophene-2-carbonyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 119208559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).