2-[[1-(1-benzothiophen-3-ylmethoxy)naphthalene-2-carbonyl]amino]-2-methylpropanoic acid

C24H21NO4S — CID 11495437

IUPAC2-[[1-(1-benzothiophen-3-ylmethoxy)naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)c1ccc2ccccc2c1OCc1csc2ccccc12)C(=O)O
InChIInChI=1S/C24H21NO4S/c1-24(2,23(27)28)25-22(26)19-12-11-15-7-3-4-9-18(15)21(19)29-13-16-14-30-20-10-6-5-8-17(16)20/h3-12,14H,13H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyQDYXBUNZZMDMIV-UHFFFAOYSA-N
MW419.50 g/mol
LogP5.23
Rot. Bonds6

About 2-[[1-(1-benzothiophen-3-ylmethoxy)naphthalene-2-carbonyl]amino]-2-methylpropanoic acid

2-[[1-(1-benzothiophen-3-ylmethoxy)naphthalene-2-carbonyl]amino]-2-methylpropanoic acid (PubChem CID 11495437) has the molecular formula C24H21NO4S and a molecular weight of 419.50 g/mol. Its IUPAC name is 2-[[1-(1-benzothiophen-3-ylmethoxy)naphthalene-2-carbonyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[1-(1-benzothiophen-3-ylmethoxy)naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
PubChem CID11495437
Molecular FormulaC24H21NO4S
Molecular Weight419.50 g/mol
Exact Mass419.12
IUPAC Name2-[[1-(1-benzothiophen-3-ylmethoxy)naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)c1ccc2ccccc2c1OCc1csc2ccccc12)C(=O)O
InChIInChI=1S/C24H21NO4S/c1-24(2,23(27)28)25-22(26)19-12-11-15-7-3-4-9-18(15)21(19)29-13-16-14-30-20-10-6-5-8-17(16)20/h3-12,14H,13H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyQDYXBUNZZMDMIV-UHFFFAOYSA-N
XLogP5.23
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.50
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-[[1-[(4-methylphenyl)methoxy]naphthalene-2-carbonyl]amino]propanoic acid
CID 11675248
2-[[1-[[2,3-difluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
CID 23132855
2-methyl-2-[[1-(2-naphthalen-2-yloxyethoxy)naphthalene-2-carbonyl]amino]propanoic acid
CID 24768906
2-[[1-[2-(2-methoxyphenoxy)ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
CID 24769730
2-methyl-2-[[1-[2-(2-methylphenoxy)ethoxy]naphthalene-2-carbonyl]amino]propanoic acid
CID 90763374
2-[[1-[3-(4-chlorophenyl)propoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
CID 24769440
2-methyl-2-[[1-[(2R)-1-phenoxypropan-2-yl]oxynaphthalene-2-carbonyl]amino]propanoic acid
CID 24769568
2-[[1-[2-(3-fluorophenoxy)ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
CID 24769729
2-[[1-[2-(2-chloro-4-fluorophenoxy)ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
CID 24769727
2-[[1-[difluoro-(4-methoxyphenyl)methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
CID 174546174
2-[[1-[[2,3-difluoro-4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylbutanoic acid
CID 23132883
2-[[4-fluoro-1-(quinolin-2-ylmethoxy)naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
CID 11546509

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1-benzothiophen-3-ylmethoxy)naphthalene-2-carbonyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[1-(1-benzothiophen-3-ylmethoxy)naphthalene-2-carbonyl]amino]-2-methylpropanoic acid (CID 11495437) is 2-[[1-(1-benzothiophen-3-ylmethoxy)naphthalene-2-carbonyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[1-(1-benzothiophen-3-ylmethoxy)naphthalene-2-carbonyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[1-(1-benzothiophen-3-ylmethoxy)naphthalene-2-carbonyl]amino]-2-methylpropanoic acid is CC(C)(NC(=O)c1ccc2ccccc2c1OCc1csc2ccccc12)C(=O)O.
What is the InChIKey of 2-[[1-(1-benzothiophen-3-ylmethoxy)naphthalene-2-carbonyl]amino]-2-methylpropanoic acid?
The InChIKey is QDYXBUNZZMDMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO4S/c1-24(2,23(27)28)25-22(26)19-12-11-15-7-3-4-9-18(15)21(19)29-13-16-14-30-20-10-6-5-8-17(16)20/h3-12,14H,13H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 2-[[1-(1-benzothiophen-3-ylmethoxy)naphthalene-2-carbonyl]amino]-2-methylpropanoic acid?
2-[[1-(1-benzothiophen-3-ylmethoxy)naphthalene-2-carbonyl]amino]-2-methylpropanoic acid has a molecular weight of 419.50 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1-benzothiophen-3-ylmethoxy)naphthalene-2-carbonyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 11495437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).