2-chloro-N-[(2-methylpyrazol-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C13H16ClN3S — CID 82690634

IUPAC2-chloro-N-[(2-methylpyrazol-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCn1nccc1CNC1CCCc2sc(Cl)cc21
InChIInChI=1S/C13H16ClN3S/c1-17-9(5-6-16-17)8-15-11-3-2-4-12-10(11)7-13(14)18-12/h5-7,11,15H,2-4,8H2,1H3
InChIKeyRWDMLUPJLPJUHG-UHFFFAOYSA-N
MW281.81 g/mol
LogP3.30
Rot. Bonds3

About 2-chloro-N-[(2-methylpyrazol-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

2-chloro-N-[(2-methylpyrazol-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82690634) has the molecular formula C13H16ClN3S and a molecular weight of 281.81 g/mol. Its IUPAC name is 2-chloro-N-[(2-methylpyrazol-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-chloro-N-[(2-methylpyrazol-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82690634
Molecular FormulaC13H16ClN3S
Molecular Weight281.81 g/mol
Exact Mass281.08
IUPAC Name2-chloro-N-[(2-methylpyrazol-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCn1nccc1CNC1CCCc2sc(Cl)cc21
InChIInChI=1S/C13H16ClN3S/c1-17-9(5-6-16-17)8-15-11-3-2-4-12-10(11)7-13(14)18-12/h5-7,11,15H,2-4,8H2,1H3
InChIKeyRWDMLUPJLPJUHG-UHFFFAOYSA-N
XLogP3.30
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.81
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-chloro-N-[(2-methylpyrazol-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine with MolForge

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Related Compounds

2-chloro-N-[2-(2-methylpyrazol-3-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 103004985
2-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 112668507
2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690585
2-chloro-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686548
N-[(5-bromo-2-fluorophenyl)methyl]-2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82690319
2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82689889
2-chloro-N-(2-methylprop-2-enyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 114615539
4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butan-1-ol
CID 106840669
2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-N-methylacetamide
CID 82686960
2-chloro-N-[(4-ethylphenyl)methyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 106899450
2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetamide
CID 82686236
3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylpropane-1,2-diol
CID 82689789

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2-methylpyrazol-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-chloro-N-[(2-methylpyrazol-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82690634) is 2-chloro-N-[(2-methylpyrazol-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-chloro-N-[(2-methylpyrazol-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-chloro-N-[(2-methylpyrazol-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is Cn1nccc1CNC1CCCc2sc(Cl)cc21.
What is the InChIKey of 2-chloro-N-[(2-methylpyrazol-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is RWDMLUPJLPJUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3S/c1-17-9(5-6-16-17)8-15-11-3-2-4-12-10(11)7-13(14)18-12/h5-7,11,15H,2-4,8H2,1H3.
What are the key properties of 2-chloro-N-[(2-methylpyrazol-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-chloro-N-[(2-methylpyrazol-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 281.81 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2-methylpyrazol-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82690634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).