N-[1-(1H-pyrazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C13H17N3S — CID 113349222

IUPACN-[1-(1H-pyrazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC(NC1CCCc2sccc21)c1cn[nH]c1
InChIInChI=1S/C13H17N3S/c1-9(10-7-14-15-8-10)16-12-3-2-4-13-11(12)5-6-17-13/h5-9,12,16H,2-4H2,1H3,(H,14,15)
InChIKeyJPFYQINPCYGHBW-UHFFFAOYSA-N
MW247.37 g/mol
LogP3.20
Rot. Bonds3

About N-[1-(1H-pyrazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

N-[1-(1H-pyrazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 113349222) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is N-[1-(1H-pyrazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound NameN-[1-(1H-pyrazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID113349222
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC NameN-[1-(1H-pyrazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC(NC1CCCc2sccc21)c1cn[nH]c1
InChIInChI=1S/C13H17N3S/c1-9(10-7-14-15-8-10)16-12-3-2-4-13-11(12)5-6-17-13/h5-9,12,16H,2-4H2,1H3,(H,14,15)
InChIKeyJPFYQINPCYGHBW-UHFFFAOYSA-N
XLogP3.20
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 81351326
N-(1-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62842628
2-iodo-N-[1-(1H-pyrazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 106209184
N-[(1R)-1-pyridin-3-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 81405087
4-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]benzonitrile
CID 62842476
N-[1-(3,4-dimethylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62841811
7-methoxy-N-[1-(1H-pyrazol-4-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 103905307
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62840259
N-[(1S)-1-(3-chlorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 81366575
N-[1-(3-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62842289
2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]phenol
CID 62841470
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62841595

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-pyrazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of N-[1-(1H-pyrazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 113349222) is N-[1-(1H-pyrazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for N-[1-(1H-pyrazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for N-[1-(1H-pyrazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is CC(NC1CCCc2sccc21)c1cn[nH]c1.
What is the InChIKey of N-[1-(1H-pyrazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is JPFYQINPCYGHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-9(10-7-14-15-8-10)16-12-3-2-4-13-11(12)5-6-17-13/h5-9,12,16H,2-4H2,1H3,(H,14,15).
What are the key properties of N-[1-(1H-pyrazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
N-[1-(1H-pyrazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 247.37 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-pyrazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 113349222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).