N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C15H21N3S — CID 65197527

IUPACN-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCc1nn(C)cc1C(C)NC1CCCc2sccc21
InChIInChI=1S/C15H21N3S/c1-10(13-9-18(3)17-11(13)2)16-14-5-4-6-15-12(14)7-8-19-15/h7-10,14,16H,4-6H2,1-3H3
InChIKeyHCZUGTUOJZEVRF-UHFFFAOYSA-N
MW275.42 g/mol
LogP3.52
Rot. Bonds3

About N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 65197527) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound NameN-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID65197527
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC NameN-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCc1nn(C)cc1C(C)NC1CCCc2sccc21
InChIInChI=1S/C15H21N3S/c1-10(13-9-18(3)17-11(13)2)16-14-5-4-6-15-12(14)7-8-19-15/h7-10,14,16H,4-6H2,1-3H3
InChIKeyHCZUGTUOJZEVRF-UHFFFAOYSA-N
XLogP3.52
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]phenol
CID 62841470
N-(1-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62842628
N-[1-(3,4-dimethylphenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62841811
N-[(1R)-1-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 81351326
N-[(1R)-1-cyclopentylethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 81393881
N-[1-(1H-pyrazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 113349222
N-[(1R)-1-pyridin-3-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 81405087
1-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrazol-3-amine
CID 62841267
N-propan-2-yl-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 59461030
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62840259
4-[1-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)ethyl]benzonitrile
CID 62842476
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-(1,3-dimethylpyrazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 65197527) is N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is Cc1nn(C)cc1C(C)NC1CCCc2sccc21.
What is the InChIKey of N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is HCZUGTUOJZEVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c1-10(13-9-18(3)17-11(13)2)16-14-5-4-6-15-12(14)7-8-19-15/h7-10,14,16H,4-6H2,1-3H3.
What are the key properties of N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 275.42 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 65197527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).