N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine

C15H16ClN3S — CID 104627030

IUPACN-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
SMILESCn1ccc(CCNCc2sc3ccccc3c2Cl)n1
InChIInChI=1S/C15H16ClN3S/c1-19-9-7-11(18-19)6-8-17-10-14-15(16)12-4-2-3-5-13(12)20-14/h2-5,7,9,17H,6,8,10H2,1H3
InChIKeyKOUPGDGQHSCXHW-UHFFFAOYSA-N
MW305.83 g/mol
LogP3.62
Rot. Bonds5

About N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine

N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine (PubChem CID 104627030) has the molecular formula C15H16ClN3S and a molecular weight of 305.83 g/mol. Its IUPAC name is N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
PubChem CID104627030
Molecular FormulaC15H16ClN3S
Molecular Weight305.83 g/mol
Exact Mass305.08
IUPAC NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
SMILESCn1ccc(CCNCc2sc3ccccc3c2Cl)n1
InChIInChI=1S/C15H16ClN3S/c1-19-9-7-11(18-19)6-8-17-10-14-15(16)12-4-2-3-5-13(12)20-14/h2-5,7,9,17H,6,8,10H2,1H3
InChIKeyKOUPGDGQHSCXHW-UHFFFAOYSA-N
XLogP3.62
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine?
The IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine (CID 104627030) is N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine.
What is the SMILES notation for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine?
The canonical SMILES for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine is Cn1ccc(CCNCc2sc3ccccc3c2Cl)n1.
What is the InChIKey of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine?
The InChIKey is KOUPGDGQHSCXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3S/c1-19-9-7-11(18-19)6-8-17-10-14-15(16)12-4-2-3-5-13(12)20-14/h2-5,7,9,17H,6,8,10H2,1H3.
What are the key properties of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine?
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine has a molecular weight of 305.83 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine is sourced from PubChem (CID 104627030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).