2-methyl-2-[[3-(quinolin-2-ylmethoxy)-1-benzothiophene-2-carbonyl]amino]propanoic acid

C23H20N2O4S — CID 11560805

IUPAC2-methyl-2-[[3-(quinolin-2-ylmethoxy)-1-benzothiophene-2-carbonyl]amino]propanoic acid
SMILESCC(C)(NC(=O)c1sc2ccccc2c1OCc1ccc2ccccc2n1)C(=O)O
InChIInChI=1S/C23H20N2O4S/c1-23(2,22(27)28)25-21(26)20-19(16-8-4-6-10-18(16)30-20)29-13-15-12-11-14-7-3-5-9-17(14)24-15/h3-12H,13H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyZFUIDSJDCNVJLB-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.62
Rot. Bonds6

About 2-methyl-2-[[3-(quinolin-2-ylmethoxy)-1-benzothiophene-2-carbonyl]amino]propanoic acid

2-methyl-2-[[3-(quinolin-2-ylmethoxy)-1-benzothiophene-2-carbonyl]amino]propanoic acid (PubChem CID 11560805) has the molecular formula C23H20N2O4S and a molecular weight of 420.49 g/mol. Its IUPAC name is 2-methyl-2-[[3-(quinolin-2-ylmethoxy)-1-benzothiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[3-(quinolin-2-ylmethoxy)-1-benzothiophene-2-carbonyl]amino]propanoic acid
PubChem CID11560805
Molecular FormulaC23H20N2O4S
Molecular Weight420.49 g/mol
Exact Mass420.11
IUPAC Name2-methyl-2-[[3-(quinolin-2-ylmethoxy)-1-benzothiophene-2-carbonyl]amino]propanoic acid
SMILESCC(C)(NC(=O)c1sc2ccccc2c1OCc1ccc2ccccc2n1)C(=O)O
InChIInChI=1S/C23H20N2O4S/c1-23(2,22(27)28)25-21(26)20-19(16-8-4-6-10-18(16)30-20)29-13-15-12-11-14-7-3-5-9-17(14)24-15/h3-12H,13H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyZFUIDSJDCNVJLB-UHFFFAOYSA-N
XLogP4.62
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[3-(quinolin-2-ylmethoxy)-1-benzothiophene-2-carbonyl]amino]propanoic acid?
The IUPAC name of 2-methyl-2-[[3-(quinolin-2-ylmethoxy)-1-benzothiophene-2-carbonyl]amino]propanoic acid (CID 11560805) is 2-methyl-2-[[3-(quinolin-2-ylmethoxy)-1-benzothiophene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[3-(quinolin-2-ylmethoxy)-1-benzothiophene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-2-[[3-(quinolin-2-ylmethoxy)-1-benzothiophene-2-carbonyl]amino]propanoic acid is CC(C)(NC(=O)c1sc2ccccc2c1OCc1ccc2ccccc2n1)C(=O)O.
What is the InChIKey of 2-methyl-2-[[3-(quinolin-2-ylmethoxy)-1-benzothiophene-2-carbonyl]amino]propanoic acid?
The InChIKey is ZFUIDSJDCNVJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4S/c1-23(2,22(27)28)25-21(26)20-19(16-8-4-6-10-18(16)30-20)29-13-15-12-11-14-7-3-5-9-17(14)24-15/h3-12H,13H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 2-methyl-2-[[3-(quinolin-2-ylmethoxy)-1-benzothiophene-2-carbonyl]amino]propanoic acid?
2-methyl-2-[[3-(quinolin-2-ylmethoxy)-1-benzothiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 420.49 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[3-(quinolin-2-ylmethoxy)-1-benzothiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 11560805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).