N-[3-(5-bromothiophen-2-yl)prop-2-ynyl]-1-(2-chlorophenyl)methanimine

C14H9BrClNS — CID 18915668

IUPACN-[3-(5-bromothiophen-2-yl)prop-2-ynyl]-1-(2-chlorophenyl)methanimine
SMILESClc1ccccc1/C=N/CC#Cc1ccc(Br)s1
InChIInChI=1S/C14H9BrClNS/c15-14-8-7-12(18-14)5-3-9-17-10-11-4-1-2-6-13(11)16/h1-2,4,6-8,10H,9H2/b17-10+
InChIKeyWFJMRDUAIKSPBF-LICLKQGHSA-N
MW338.66 g/mol
LogP4.63
Rot. Bonds2

About N-[3-(5-bromothiophen-2-yl)prop-2-ynyl]-1-(2-chlorophenyl)methanimine

N-[3-(5-bromothiophen-2-yl)prop-2-ynyl]-1-(2-chlorophenyl)methanimine (PubChem CID 18915668) has the molecular formula C14H9BrClNS and a molecular weight of 338.66 g/mol. Its IUPAC name is N-[3-(5-bromothiophen-2-yl)prop-2-ynyl]-1-(2-chlorophenyl)methanimine.

Molecular Properties

Compound NameN-[3-(5-bromothiophen-2-yl)prop-2-ynyl]-1-(2-chlorophenyl)methanimine
PubChem CID18915668
Molecular FormulaC14H9BrClNS
Molecular Weight338.66 g/mol
Exact Mass336.93
IUPAC NameN-[3-(5-bromothiophen-2-yl)prop-2-ynyl]-1-(2-chlorophenyl)methanimine
SMILESClc1ccccc1/C=N/CC#Cc1ccc(Br)s1
InChIInChI=1S/C14H9BrClNS/c15-14-8-7-12(18-14)5-3-9-17-10-11-4-1-2-6-13(11)16/h1-2,4,6-8,10H,9H2/b17-10+
InChIKeyWFJMRDUAIKSPBF-LICLKQGHSA-N
XLogP4.63
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.66
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-bromothiophen-2-yl)prop-2-ynyl]-1-(2-chlorophenyl)methanimine?
The IUPAC name of N-[3-(5-bromothiophen-2-yl)prop-2-ynyl]-1-(2-chlorophenyl)methanimine (CID 18915668) is N-[3-(5-bromothiophen-2-yl)prop-2-ynyl]-1-(2-chlorophenyl)methanimine.
What is the SMILES notation for N-[3-(5-bromothiophen-2-yl)prop-2-ynyl]-1-(2-chlorophenyl)methanimine?
The canonical SMILES for N-[3-(5-bromothiophen-2-yl)prop-2-ynyl]-1-(2-chlorophenyl)methanimine is Clc1ccccc1/C=N/CC#Cc1ccc(Br)s1.
What is the InChIKey of N-[3-(5-bromothiophen-2-yl)prop-2-ynyl]-1-(2-chlorophenyl)methanimine?
The InChIKey is WFJMRDUAIKSPBF-LICLKQGHSA-N. The full InChI is InChI=1S/C14H9BrClNS/c15-14-8-7-12(18-14)5-3-9-17-10-11-4-1-2-6-13(11)16/h1-2,4,6-8,10H,9H2/b17-10+.
What are the key properties of N-[3-(5-bromothiophen-2-yl)prop-2-ynyl]-1-(2-chlorophenyl)methanimine?
N-[3-(5-bromothiophen-2-yl)prop-2-ynyl]-1-(2-chlorophenyl)methanimine has a molecular weight of 338.66 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-bromothiophen-2-yl)prop-2-ynyl]-1-(2-chlorophenyl)methanimine is sourced from PubChem (CID 18915668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).