N,N-dimethyl-2-[3-[(1R)-1-pyrazol-1-ylethyl]-1-benzothiophen-2-yl]ethanamine

C17H21N3S — CID 46830289

IUPACN,N-dimethyl-2-[3-[(1R)-1-pyrazol-1-ylethyl]-1-benzothiophen-2-yl]ethanamine
SMILESC[C@H](c1c(CCN(C)C)sc2ccccc12)n1cccn1
InChIInChI=1S/C17H21N3S/c1-13(20-11-6-10-18-20)17-14-7-4-5-8-15(14)21-16(17)9-12-19(2)3/h4-8,10-11,13H,9,12H2,1-3H3/t13-/m1/s1
InChIKeyDJILKXZJMQURGL-CYBMUJFWSA-N
MW299.44 g/mol
LogP3.81
Rot. Bonds5

About N,N-dimethyl-2-[3-[(1R)-1-pyrazol-1-ylethyl]-1-benzothiophen-2-yl]ethanamine

N,N-dimethyl-2-[3-[(1R)-1-pyrazol-1-ylethyl]-1-benzothiophen-2-yl]ethanamine (PubChem CID 46830289) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is N,N-dimethyl-2-[3-[(1R)-1-pyrazol-1-ylethyl]-1-benzothiophen-2-yl]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[3-[(1R)-1-pyrazol-1-ylethyl]-1-benzothiophen-2-yl]ethanamine
PubChem CID46830289
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC NameN,N-dimethyl-2-[3-[(1R)-1-pyrazol-1-ylethyl]-1-benzothiophen-2-yl]ethanamine
SMILESC[C@H](c1c(CCN(C)C)sc2ccccc12)n1cccn1
InChIInChI=1S/C17H21N3S/c1-13(20-11-6-10-18-20)17-14-7-4-5-8-15(14)21-16(17)9-12-19(2)3/h4-8,10-11,13H,9,12H2,1-3H3/t13-/m1/s1
InChIKeyDJILKXZJMQURGL-CYBMUJFWSA-N
XLogP3.81
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[3-[(1R)-1-pyrazol-1-ylethyl]-1-benzothiophen-2-yl]ethanamine?
The IUPAC name of N,N-dimethyl-2-[3-[(1R)-1-pyrazol-1-ylethyl]-1-benzothiophen-2-yl]ethanamine (CID 46830289) is N,N-dimethyl-2-[3-[(1R)-1-pyrazol-1-ylethyl]-1-benzothiophen-2-yl]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[3-[(1R)-1-pyrazol-1-ylethyl]-1-benzothiophen-2-yl]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[3-[(1R)-1-pyrazol-1-ylethyl]-1-benzothiophen-2-yl]ethanamine is C[C@H](c1c(CCN(C)C)sc2ccccc12)n1cccn1.
What is the InChIKey of N,N-dimethyl-2-[3-[(1R)-1-pyrazol-1-ylethyl]-1-benzothiophen-2-yl]ethanamine?
The InChIKey is DJILKXZJMQURGL-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H21N3S/c1-13(20-11-6-10-18-20)17-14-7-4-5-8-15(14)21-16(17)9-12-19(2)3/h4-8,10-11,13H,9,12H2,1-3H3/t13-/m1/s1.
What are the key properties of N,N-dimethyl-2-[3-[(1R)-1-pyrazol-1-ylethyl]-1-benzothiophen-2-yl]ethanamine?
N,N-dimethyl-2-[3-[(1R)-1-pyrazol-1-ylethyl]-1-benzothiophen-2-yl]ethanamine has a molecular weight of 299.44 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[3-[(1R)-1-pyrazol-1-ylethyl]-1-benzothiophen-2-yl]ethanamine is sourced from PubChem (CID 46830289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).