2-bromo-N-(2-pyrazol-1-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C13H16BrN3S — CID 82690320

IUPAC2-bromo-N-(2-pyrazol-1-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESBrc1cc2c(s1)CCCC2NCCn1cccn1
InChIInChI=1S/C13H16BrN3S/c14-13-9-10-11(3-1-4-12(10)18-13)15-6-8-17-7-2-5-16-17/h2,5,7,9,11,15H,1,3-4,6,8H2
InChIKeyIFEUUKKJXVPKEF-UHFFFAOYSA-N
MW326.26 g/mol
LogP3.37
Rot. Bonds4

About 2-bromo-N-(2-pyrazol-1-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-bromo-N-(2-pyrazol-1-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82690320) has the molecular formula C13H16BrN3S and a molecular weight of 326.26 g/mol. Its IUPAC name is 2-bromo-N-(2-pyrazol-1-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-bromo-N-(2-pyrazol-1-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82690320
Molecular FormulaC13H16BrN3S
Molecular Weight326.26 g/mol
Exact Mass325.02
IUPAC Name2-bromo-N-(2-pyrazol-1-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESBrc1cc2c(s1)CCCC2NCCn1cccn1
InChIInChI=1S/C13H16BrN3S/c14-13-9-10-11(3-1-4-12(10)18-13)15-6-8-17-7-2-5-16-17/h2,5,7,9,11,15H,1,3-4,6,8H2
InChIKeyIFEUUKKJXVPKEF-UHFFFAOYSA-N
XLogP3.37
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-bromo-N-(2-pyrazol-1-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-N-[2-(4-methylpiperidin-1-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690466
2-bromo-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690491
2-bromo-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82687505
3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide
CID 82686194
2-bromo-N-(4-methylpentyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82689816
2-bromo-N-[2-(trifluoromethylsulfanyl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 114187463
4-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butanoic acid
CID 82690234
3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-N-cyclopropylpropanamide
CID 82690361
2-bromo-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 114183262
2-bromo-N-(1H-pyrazol-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690177
5-fluoro-N-(2-pyrazol-1-ylethyl)-2,3-dihydro-1H-inden-1-amine
CID 115888863
N-(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1-methylpyrazol-4-amine
CID 82686391

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-pyrazol-1-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-bromo-N-(2-pyrazol-1-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82690320) is 2-bromo-N-(2-pyrazol-1-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-bromo-N-(2-pyrazol-1-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-bromo-N-(2-pyrazol-1-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is Brc1cc2c(s1)CCCC2NCCn1cccn1.
What is the InChIKey of 2-bromo-N-(2-pyrazol-1-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is IFEUUKKJXVPKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3S/c14-13-9-10-11(3-1-4-12(10)18-13)15-6-8-17-7-2-5-16-17/h2,5,7,9,11,15H,1,3-4,6,8H2.
What are the key properties of 2-bromo-N-(2-pyrazol-1-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-bromo-N-(2-pyrazol-1-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 326.26 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-pyrazol-1-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82690320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).