2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)cyclobutane-1-carboxylic acid

C13H17NO2S — CID 103249503

IUPAC2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1NC1CCCc2sccc21
InChIInChI=1S/C13H17NO2S/c15-13(16)9-4-5-11(9)14-10-2-1-3-12-8(10)6-7-17-12/h6-7,9-11,14H,1-5H2,(H,15,16)
InChIKeyKWKIOSOFQBXTEC-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.58
Rot. Bonds3

About 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)cyclobutane-1-carboxylic acid

2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)cyclobutane-1-carboxylic acid (PubChem CID 103249503) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)cyclobutane-1-carboxylic acid
PubChem CID103249503
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1NC1CCCc2sccc21
InChIInChI=1S/C13H17NO2S/c15-13(16)9-4-5-11(9)14-10-2-1-3-12-8(10)6-7-17-12/h6-7,9-11,14H,1-5H2,(H,15,16)
InChIKeyKWKIOSOFQBXTEC-UHFFFAOYSA-N
XLogP2.58
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)cyclobutane-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl N-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)cyclopropyl]carbamate
CID 107237762
N-(2-ethylcyclopropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 103783841
4-oxo-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoic acid
CID 62841859
2,2,2-trichloro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)acetamide
CID 13037002
2,2-difluoro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)acetamide
CID 103515455
N-(2-propylcyclopropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 115892167
4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid
CID 62841259
2-amino-2-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propanamide
CID 62844385
3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)butanoic acid
CID 62842841
N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)thiophene-2-carboxamide
CID 64593278
4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzoic acid
CID 62841761
N-[(4S)-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]but-2-ynamide
CID 125142184

Frequently Asked Questions

What is the IUPAC name of 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)cyclobutane-1-carboxylic acid?
The IUPAC name of 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)cyclobutane-1-carboxylic acid (CID 103249503) is 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)cyclobutane-1-carboxylic acid is O=C(O)C1CCC1NC1CCCc2sccc21.
What is the InChIKey of 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)cyclobutane-1-carboxylic acid?
The InChIKey is KWKIOSOFQBXTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c15-13(16)9-4-5-11(9)14-10-2-1-3-12-8(10)6-7-17-12/h6-7,9-11,14H,1-5H2,(H,15,16).
What are the key properties of 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)cyclobutane-1-carboxylic acid?
2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)cyclobutane-1-carboxylic acid has a molecular weight of 251.35 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 103249503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).