4-(1-benzothiophen-3-ylamino)-3,3-dimethylbutanoic acid

C14H17NO2S — CID 115220236

IUPAC4-(1-benzothiophen-3-ylamino)-3,3-dimethylbutanoic acid
SMILESCC(C)(CNc1csc2ccccc12)CC(=O)O
InChIInChI=1S/C14H17NO2S/c1-14(2,7-13(16)17)9-15-11-8-18-12-6-4-3-5-10(11)12/h3-6,8,15H,7,9H2,1-2H3,(H,16,17)
InChIKeyWQQBTCJTNSBWQS-UHFFFAOYSA-N
MW263.36 g/mol
LogP3.81
Rot. Bonds5

About 4-(1-benzothiophen-3-ylamino)-3,3-dimethylbutanoic acid

4-(1-benzothiophen-3-ylamino)-3,3-dimethylbutanoic acid (PubChem CID 115220236) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is 4-(1-benzothiophen-3-ylamino)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(1-benzothiophen-3-ylamino)-3,3-dimethylbutanoic acid
PubChem CID115220236
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name4-(1-benzothiophen-3-ylamino)-3,3-dimethylbutanoic acid
SMILESCC(C)(CNc1csc2ccccc12)CC(=O)O
InChIInChI=1S/C14H17NO2S/c1-14(2,7-13(16)17)9-15-11-8-18-12-6-4-3-5-10(11)12/h3-6,8,15H,7,9H2,1-2H3,(H,16,17)
InChIKeyWQQBTCJTNSBWQS-UHFFFAOYSA-N
XLogP3.81
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-benzothiophen-3-ylamino)-2,2-dimethyl-3-oxopropanoic acid
CID 115163961
5-(1-benzothiophen-3-ylamino)-4-hydroxypentanoic acid
CID 115122593
N-(bromomethyl)-1-benzothiophen-3-amine
CID 115261633
tert-butyl N-(1-benzothiophen-3-yl)carbamate
CID 13182768
3-(1-benzothiophen-3-ylamino)propane-1,2-diol
CID 115121939
2-(1-benzothiophen-3-ylamino)benzoic acid
CID 125468623
3-(1-benzothiophen-3-ylsulfanyl)-2,2-dimethylpropanoic acid
CID 116853067
(2R)-2-(1-benzothiophen-3-ylamino)propanoic acid;(2R)-2-(naphthalen-1-ylamino)propanoic acid
CID 71272007
3-[1-benzothiophen-3-ylmethyl(tert-butyl)amino]propanoic acid
CID 63737051
5-(3-hydroxy-1-benzothiophen-2-yl)-3,3-dimethyl-5-oxopentanoic acid
CID 44556579
[3-[(1-benzothiophen-3-ylamino)methyl]oxetan-3-yl]methanol
CID 115248843
2-(1-benzothiophen-3-ylamino)-3-phenylpropanoic acid
CID 174596084

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-3-ylamino)-3,3-dimethylbutanoic acid?
The IUPAC name of 4-(1-benzothiophen-3-ylamino)-3,3-dimethylbutanoic acid (CID 115220236) is 4-(1-benzothiophen-3-ylamino)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-(1-benzothiophen-3-ylamino)-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-(1-benzothiophen-3-ylamino)-3,3-dimethylbutanoic acid is CC(C)(CNc1csc2ccccc12)CC(=O)O.
What is the InChIKey of 4-(1-benzothiophen-3-ylamino)-3,3-dimethylbutanoic acid?
The InChIKey is WQQBTCJTNSBWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-14(2,7-13(16)17)9-15-11-8-18-12-6-4-3-5-10(11)12/h3-6,8,15H,7,9H2,1-2H3,(H,16,17).
What are the key properties of 4-(1-benzothiophen-3-ylamino)-3,3-dimethylbutanoic acid?
4-(1-benzothiophen-3-ylamino)-3,3-dimethylbutanoic acid has a molecular weight of 263.36 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-3-ylamino)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 115220236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).