3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid

C9H11NO2S — CID 82398824

IUPAC3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
SMILESNc1c(C(=O)O)sc2c1CCCC2
InChIInChI=1S/C9H11NO2S/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12/h1-4,10H2,(H,11,12)
InChIKeyFGHTVTKSIDJJIN-UHFFFAOYSA-N
MW197.26 g/mol
LogP1.91
Rot. Bonds1

About 3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid

3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid (PubChem CID 82398824) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is 3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
PubChem CID82398824
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
SMILESNc1c(C(=O)O)sc2c1CCCC2
InChIInChI=1S/C9H11NO2S/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12/h1-4,10H2,(H,11,12)
InChIKeyFGHTVTKSIDJJIN-UHFFFAOYSA-N
XLogP1.91
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

lithium 3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 155822112
2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 5151249
2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 20676172
3-(3-carboxypropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
CID 23853377
4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarboxamide;2,2,2-trifluoroacetic acid
CID 160806481
3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 142146921
2-bromo-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid
CID 82374906
3-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarboxamide
CID 69352287
3-amino-5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2-carboxylic acid
CID 83034923
ethyl 2-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22034334
methyl 3-amino-5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylate
CID 155090715
1-(2-amino-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)ethanone
CID 65354676

Frequently Asked Questions

What is the IUPAC name of 3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid (CID 82398824) is 3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid is Nc1c(C(=O)O)sc2c1CCCC2.
What is the InChIKey of 3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid?
The InChIKey is FGHTVTKSIDJJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12/h1-4,10H2,(H,11,12).
What are the key properties of 3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid?
3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid has a molecular weight of 197.26 g/mol, XLogP of 1.91, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 82398824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).