4-amino-4-(2-methyl-2,3-dihydro-1-benzothiophen-5-yl)butanoic acid

C13H17NO2S — CID 117381950

IUPAC4-amino-4-(2-methyl-2,3-dihydro-1-benzothiophen-5-yl)butanoic acid
SMILESCC1Cc2cc(C(N)CCC(=O)O)ccc2S1
InChIInChI=1S/C13H17NO2S/c1-8-6-10-7-9(2-4-12(10)17-8)11(14)3-5-13(15)16/h2,4,7-8,11H,3,5-6,14H2,1H3,(H,15,16)
InChIKeyNRUGPSCPOXNTCV-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.59
Rot. Bonds4

About 4-amino-4-(2-methyl-2,3-dihydro-1-benzothiophen-5-yl)butanoic acid

4-amino-4-(2-methyl-2,3-dihydro-1-benzothiophen-5-yl)butanoic acid (PubChem CID 117381950) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 4-amino-4-(2-methyl-2,3-dihydro-1-benzothiophen-5-yl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(2-methyl-2,3-dihydro-1-benzothiophen-5-yl)butanoic acid
PubChem CID117381950
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name4-amino-4-(2-methyl-2,3-dihydro-1-benzothiophen-5-yl)butanoic acid
SMILESCC1Cc2cc(C(N)CCC(=O)O)ccc2S1
InChIInChI=1S/C13H17NO2S/c1-8-6-10-7-9(2-4-12(10)17-8)11(14)3-5-13(15)16/h2,4,7-8,11H,3,5-6,14H2,1H3,(H,15,16)
InChIKeyNRUGPSCPOXNTCV-UHFFFAOYSA-N
XLogP2.59
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(2-methyl-2,3-dihydro-1-benzothiophen-5-yl)butanoic acid?
The IUPAC name of 4-amino-4-(2-methyl-2,3-dihydro-1-benzothiophen-5-yl)butanoic acid (CID 117381950) is 4-amino-4-(2-methyl-2,3-dihydro-1-benzothiophen-5-yl)butanoic acid.
What is the SMILES notation for 4-amino-4-(2-methyl-2,3-dihydro-1-benzothiophen-5-yl)butanoic acid?
The canonical SMILES for 4-amino-4-(2-methyl-2,3-dihydro-1-benzothiophen-5-yl)butanoic acid is CC1Cc2cc(C(N)CCC(=O)O)ccc2S1.
What is the InChIKey of 4-amino-4-(2-methyl-2,3-dihydro-1-benzothiophen-5-yl)butanoic acid?
The InChIKey is NRUGPSCPOXNTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-8-6-10-7-9(2-4-12(10)17-8)11(14)3-5-13(15)16/h2,4,7-8,11H,3,5-6,14H2,1H3,(H,15,16).
What are the key properties of 4-amino-4-(2-methyl-2,3-dihydro-1-benzothiophen-5-yl)butanoic acid?
4-amino-4-(2-methyl-2,3-dihydro-1-benzothiophen-5-yl)butanoic acid has a molecular weight of 251.35 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(2-methyl-2,3-dihydro-1-benzothiophen-5-yl)butanoic acid is sourced from PubChem (CID 117381950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).