2-amino-3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)propanoic acid

C12H15NO2S2 — CID 79223038

IUPAC2-amino-3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)propanoic acid
SMILESNC(CSCC1Cc2ccccc2S1)C(=O)O
InChIInChI=1S/C12H15NO2S2/c13-10(12(14)15)7-16-6-9-5-8-3-1-2-4-11(8)17-9/h1-4,9-10H,5-7,13H2,(H,14,15)
InChIKeyFJVZWDIMNOYNJK-UHFFFAOYSA-N
MW269.39 g/mol
LogP1.85
Rot. Bonds5

About 2-amino-3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)propanoic acid

2-amino-3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)propanoic acid (PubChem CID 79223038) has the molecular formula C12H15NO2S2 and a molecular weight of 269.39 g/mol. Its IUPAC name is 2-amino-3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)propanoic acid
PubChem CID79223038
Molecular FormulaC12H15NO2S2
Molecular Weight269.39 g/mol
Exact Mass269.05
IUPAC Name2-amino-3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)propanoic acid
SMILESNC(CSCC1Cc2ccccc2S1)C(=O)O
InChIInChI=1S/C12H15NO2S2/c13-10(12(14)15)7-16-6-9-5-8-3-1-2-4-11(8)17-9/h1-4,9-10H,5-7,13H2,(H,14,15)
InChIKeyFJVZWDIMNOYNJK-UHFFFAOYSA-N
XLogP1.85
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-2-methylpropanoic acid
CID 79212466
(2R)-2-acetamido-3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)propanoic acid
CID 107774301
2-(2-methylpropylsulfanylmethyl)-2,3-dihydro-1-benzothiophene
CID 79326208
methyl 3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-2-methylpropanoate
CID 79213130
(2R)-2-amino-3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)propanoic acid
CID 66419315
4-amino-2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)butanoic acid
CID 104680852
2-amino-2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3,3,3-trifluoropropanoic acid
CID 79223103
2-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)-2-methylpropanoic acid
CID 79228924
4-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)thiophene-2-carboxylic acid
CID 79213280
4-(2,3-dihydro-1-benzothiophen-2-yl)butanoic acid
CID 81009486
2-(3-methylbutan-2-ylsulfanylmethyl)-2,3-dihydro-1-benzothiophene
CID 107754265
methyl 2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanylmethyl)cyclopropyl]acetate
CID 107775949

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)propanoic acid?
The IUPAC name of 2-amino-3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)propanoic acid (CID 79223038) is 2-amino-3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)propanoic acid?
The canonical SMILES for 2-amino-3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)propanoic acid is NC(CSCC1Cc2ccccc2S1)C(=O)O.
What is the InChIKey of 2-amino-3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)propanoic acid?
The InChIKey is FJVZWDIMNOYNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S2/c13-10(12(14)15)7-16-6-9-5-8-3-1-2-4-11(8)17-9/h1-4,9-10H,5-7,13H2,(H,14,15).
What are the key properties of 2-amino-3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)propanoic acid?
2-amino-3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)propanoic acid has a molecular weight of 269.39 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)propanoic acid is sourced from PubChem (CID 79223038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).