N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methyl]ethanamine

C16H20BrN3S — CID 105182896

IUPACN-[(4-bromo-1-ethylpyrazol-5-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1c(Br)cnn1CC)C1CSc2ccccc21
InChIInChI=1S/C16H20BrN3S/c1-3-18-15(16-13(17)9-19-20(16)4-2)12-10-21-14-8-6-5-7-11(12)14/h5-9,12,15,18H,3-4,10H2,1-2H3
InChIKeyLLMVMWHQFLPAIK-UHFFFAOYSA-N
MW366.33 g/mol
LogP4.21
Rot. Bonds5

About N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methyl]ethanamine

N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methyl]ethanamine (PubChem CID 105182896) has the molecular formula C16H20BrN3S and a molecular weight of 366.33 g/mol. Its IUPAC name is N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-1-ethylpyrazol-5-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methyl]ethanamine
PubChem CID105182896
Molecular FormulaC16H20BrN3S
Molecular Weight366.33 g/mol
Exact Mass365.06
IUPAC NameN-[(4-bromo-1-ethylpyrazol-5-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1c(Br)cnn1CC)C1CSc2ccccc21
InChIInChI=1S/C16H20BrN3S/c1-3-18-15(16-13(17)9-19-20(16)4-2)12-10-21-14-8-6-5-7-11(12)14/h5-9,12,15,18H,3-4,10H2,1-2H3
InChIKeyLLMVMWHQFLPAIK-UHFFFAOYSA-N
XLogP4.21
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.33
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2,3-dihydro-1-benzothiophen-3-yl(phenyl)methyl]ethanamine
CID 105083790
1-(2,3-dihydro-1-benzothiophen-3-yl)-1-(1-ethylpyrazol-4-yl)-N-methylmethanamine
CID 105108762
N-[(4-bromo-1-ethylpyrazol-5-yl)-(1,4-dithian-2-yl)methyl]ethanamine
CID 114658042
N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,2,3,3-tetramethylcyclopropyl)methyl]ethanamine
CID 105040348
N-[(4-bromo-1-ethylpyrazol-5-yl)-(4-propan-2-ylcyclohexyl)methyl]ethanamine
CID 114655546
N-[2,3-dihydro-1-benzothiophen-3-yl-(3,5-dimethylphenyl)methyl]ethanamine
CID 105096909
N-[2,3-dihydro-1-benzothiophen-3-yl(furan-3-yl)methyl]ethanamine
CID 105146656
[2,3-dihydro-1-benzothiophen-3-yl-(3-ethyltriazol-4-yl)methyl]hydrazine
CID 114213664
N-[2,3-dihydro-1-benzothiophen-3-yl-(2,3-dimethylphenyl)methyl]ethanamine
CID 105140590
(4-bromo-1-ethylpyrazol-5-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methanone
CID 105130147
2-(5-bromo-3-pyridinyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-ethylethanamine
CID 105181172
N-[(4-bromo-1-ethylpyrazol-5-yl)-(oxolan-3-yl)methyl]ethanamine
CID 114654743

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methyl]ethanamine?
The IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methyl]ethanamine (CID 105182896) is N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methyl]ethanamine is CCNC(c1c(Br)cnn1CC)C1CSc2ccccc21.
What is the InChIKey of N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methyl]ethanamine?
The InChIKey is LLMVMWHQFLPAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3S/c1-3-18-15(16-13(17)9-19-20(16)4-2)12-10-21-14-8-6-5-7-11(12)14/h5-9,12,15,18H,3-4,10H2,1-2H3.
What are the key properties of N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methyl]ethanamine?
N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methyl]ethanamine has a molecular weight of 366.33 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,3-dihydro-1-benzothiophen-3-yl)methyl]ethanamine is sourced from PubChem (CID 105182896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).