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

C12H14BrN3S — CID 82690177

IUPAC2-bromo-N-(1H-pyrazol-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESBrc1cc2c(s1)CCCC2NCc1ccn[nH]1
InChIInChI=1S/C12H14BrN3S/c13-12-6-9-10(2-1-3-11(9)17-12)14-7-8-4-5-15-16-8/h4-6,10,14H,1-3,7H2,(H,15,16)
InChIKeyVOGRUHDFDGHJKG-UHFFFAOYSA-N
MW312.24 g/mol
LogP3.40
Rot. Bonds3

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

2-bromo-N-(1H-pyrazol-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82690177) has the molecular formula C12H14BrN3S and a molecular weight of 312.24 g/mol. Its IUPAC name is 2-bromo-N-(1H-pyrazol-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-bromo-N-(1H-pyrazol-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82690177
Molecular FormulaC12H14BrN3S
Molecular Weight312.24 g/mol
Exact Mass311.01
IUPAC Name2-bromo-N-(1H-pyrazol-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESBrc1cc2c(s1)CCCC2NCc1ccn[nH]1
InChIInChI=1S/C12H14BrN3S/c13-12-6-9-10(2-1-3-11(9)17-12)14-7-8-4-5-15-16-8/h4-6,10,14H,1-3,7H2,(H,15,16)
InChIKeyVOGRUHDFDGHJKG-UHFFFAOYSA-N
XLogP3.40
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

4-[[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]methyl]benzonitrile
CID 82689880
2-bromo-N-[(4-nitrophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82011612
2-bromo-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 106369854
(1R)-7-nitro-N-(1H-pyrazol-5-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 124854161
2-bromo-N-[(3-methylcyclopentyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 107411876
2-bromo-N-(2-pyrazol-1-ylethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690320
6-chloro-N-(1H-pyrazol-5-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43723370
2-bromo-N-(2-cyclopentyloxyethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690126
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-(oxan-4-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690341
3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2,2-difluoropropan-1-ol
CID 114153790

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1H-pyrazol-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-bromo-N-(1H-pyrazol-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82690177) is 2-bromo-N-(1H-pyrazol-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-bromo-N-(1H-pyrazol-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-bromo-N-(1H-pyrazol-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is Brc1cc2c(s1)CCCC2NCc1ccn[nH]1.
What is the InChIKey of 2-bromo-N-(1H-pyrazol-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is VOGRUHDFDGHJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3S/c13-12-6-9-10(2-1-3-11(9)17-12)14-7-8-4-5-15-16-8/h4-6,10,14H,1-3,7H2,(H,15,16).
What are the key properties of 2-bromo-N-(1H-pyrazol-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-bromo-N-(1H-pyrazol-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 312.24 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1H-pyrazol-5-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82690177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).