6-chloro-2-phenyl-N-(2-pyrrolidin-1-ylethyl)thiochromen-4-imine;hydrochloride

C21H22Cl2N2S — CID 90673544

IUPAC6-chloro-2-phenyl-N-(2-pyrrolidin-1-ylethyl)thiochromen-4-imine;hydrochloride
SMILESCl.Clc1ccc2sc(-c3ccccc3)c/c(=N\CCN3CCCC3)c2c1
InChIInChI=1S/C21H21ClN2S.ClH/c22-17-8-9-20-18(14-17)19(23-10-13-24-11-4-5-12-24)15-21(25-20)16-6-2-1-3-7-16;/h1-3,6-9,14-15H,4-5,10-13H2;1H/b23-19+;
InChIKeyKXTVJJXCEUCCLO-IMPZXOFZSA-N
MW405.39 g/mol
LogP5.64
Rot. Bonds4

About 6-chloro-2-phenyl-N-(2-pyrrolidin-1-ylethyl)thiochromen-4-imine;hydrochloride

6-chloro-2-phenyl-N-(2-pyrrolidin-1-ylethyl)thiochromen-4-imine;hydrochloride (PubChem CID 90673544) has the molecular formula C21H22Cl2N2S and a molecular weight of 405.39 g/mol. Its IUPAC name is 6-chloro-2-phenyl-N-(2-pyrrolidin-1-ylethyl)thiochromen-4-imine;hydrochloride.

Molecular Properties

Compound Name6-chloro-2-phenyl-N-(2-pyrrolidin-1-ylethyl)thiochromen-4-imine;hydrochloride
PubChem CID90673544
Molecular FormulaC21H22Cl2N2S
Molecular Weight405.39 g/mol
Exact Mass404.09
IUPAC Name6-chloro-2-phenyl-N-(2-pyrrolidin-1-ylethyl)thiochromen-4-imine;hydrochloride
SMILESCl.Clc1ccc2sc(-c3ccccc3)c/c(=N\CCN3CCCC3)c2c1
InChIInChI=1S/C21H21ClN2S.ClH/c22-17-8-9-20-18(14-17)19(23-10-13-24-11-4-5-12-24)15-21(25-20)16-6-2-1-3-7-16;/h1-3,6-9,14-15H,4-5,10-13H2;1H/b23-19+;
InChIKeyKXTVJJXCEUCCLO-IMPZXOFZSA-N
XLogP5.64
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.39
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-phenyl-N-(2-pyrrolidin-1-ylethyl)thiochromen-4-imine;hydrochloride?
The IUPAC name of 6-chloro-2-phenyl-N-(2-pyrrolidin-1-ylethyl)thiochromen-4-imine;hydrochloride (CID 90673544) is 6-chloro-2-phenyl-N-(2-pyrrolidin-1-ylethyl)thiochromen-4-imine;hydrochloride.
What is the SMILES notation for 6-chloro-2-phenyl-N-(2-pyrrolidin-1-ylethyl)thiochromen-4-imine;hydrochloride?
The canonical SMILES for 6-chloro-2-phenyl-N-(2-pyrrolidin-1-ylethyl)thiochromen-4-imine;hydrochloride is Cl.Clc1ccc2sc(-c3ccccc3)c/c(=N\CCN3CCCC3)c2c1.
What is the InChIKey of 6-chloro-2-phenyl-N-(2-pyrrolidin-1-ylethyl)thiochromen-4-imine;hydrochloride?
The InChIKey is KXTVJJXCEUCCLO-IMPZXOFZSA-N. The full InChI is InChI=1S/C21H21ClN2S.ClH/c22-17-8-9-20-18(14-17)19(23-10-13-24-11-4-5-12-24)15-21(25-20)16-6-2-1-3-7-16;/h1-3,6-9,14-15H,4-5,10-13H2;1H/b23-19+;.
What are the key properties of 6-chloro-2-phenyl-N-(2-pyrrolidin-1-ylethyl)thiochromen-4-imine;hydrochloride?
6-chloro-2-phenyl-N-(2-pyrrolidin-1-ylethyl)thiochromen-4-imine;hydrochloride has a molecular weight of 405.39 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-phenyl-N-(2-pyrrolidin-1-ylethyl)thiochromen-4-imine;hydrochloride is sourced from PubChem (CID 90673544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).