3-chloro-2-(2-chloroethoxy)-5-[4-[2-[methyl(sulfanyl)amino]-3,4-dihydro-1H-isoquinolin-6-yl]phenoxy]benzonitrile

C25H23Cl2N3O2S — CID 169251998

IUPAC3-chloro-2-(2-chloroethoxy)-5-[4-[2-[methyl(sulfanyl)amino]-3,4-dihydro-1H-isoquinolin-6-yl]phenoxy]benzonitrile
SMILESCN(S)N1CCc2cc(-c3ccc(Oc4cc(Cl)c(OCCCl)c(C#N)c4)cc3)ccc2C1
InChIInChI=1S/C25H23Cl2N3O2S/c1-29(33)30-10-8-19-12-18(2-3-20(19)16-30)17-4-6-22(7-5-17)32-23-13-21(15-28)25(24(27)14-23)31-11-9-26/h2-7,12-14,33H,8-11,16H2,1H3
InChIKeyOCHMSGZUFHDVKG-UHFFFAOYSA-N
MW500.45 g/mol
LogP6.34
Rot. Bonds7

About 3-chloro-2-(2-chloroethoxy)-5-[4-[2-[methyl(sulfanyl)amino]-3,4-dihydro-1H-isoquinolin-6-yl]phenoxy]benzonitrile

3-chloro-2-(2-chloroethoxy)-5-[4-[2-[methyl(sulfanyl)amino]-3,4-dihydro-1H-isoquinolin-6-yl]phenoxy]benzonitrile (PubChem CID 169251998) has the molecular formula C25H23Cl2N3O2S and a molecular weight of 500.45 g/mol. Its IUPAC name is 3-chloro-2-(2-chloroethoxy)-5-[4-[2-[methyl(sulfanyl)amino]-3,4-dihydro-1H-isoquinolin-6-yl]phenoxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-(2-chloroethoxy)-5-[4-[2-[methyl(sulfanyl)amino]-3,4-dihydro-1H-isoquinolin-6-yl]phenoxy]benzonitrile
PubChem CID169251998
Molecular FormulaC25H23Cl2N3O2S
Molecular Weight500.45 g/mol
Exact Mass499.09
IUPAC Name3-chloro-2-(2-chloroethoxy)-5-[4-[2-[methyl(sulfanyl)amino]-3,4-dihydro-1H-isoquinolin-6-yl]phenoxy]benzonitrile
SMILESCN(S)N1CCc2cc(-c3ccc(Oc4cc(Cl)c(OCCCl)c(C#N)c4)cc3)ccc2C1
InChIInChI=1S/C25H23Cl2N3O2S/c1-29(33)30-10-8-19-12-18(2-3-20(19)16-30)17-4-6-22(7-5-17)32-23-13-21(15-28)25(24(27)14-23)31-11-9-26/h2-7,12-14,33H,8-11,16H2,1H3
InChIKeyOCHMSGZUFHDVKG-UHFFFAOYSA-N
XLogP6.34
TPSA48.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.45
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[4-[2-[methyl(sulfanyl)amino]-3,4-dihydro-1H-isoquinolin-6-yl]phenoxy]benzonitrile?
The IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[4-[2-[methyl(sulfanyl)amino]-3,4-dihydro-1H-isoquinolin-6-yl]phenoxy]benzonitrile (CID 169251998) is 3-chloro-2-(2-chloroethoxy)-5-[4-[2-[methyl(sulfanyl)amino]-3,4-dihydro-1H-isoquinolin-6-yl]phenoxy]benzonitrile.
What is the SMILES notation for 3-chloro-2-(2-chloroethoxy)-5-[4-[2-[methyl(sulfanyl)amino]-3,4-dihydro-1H-isoquinolin-6-yl]phenoxy]benzonitrile?
The canonical SMILES for 3-chloro-2-(2-chloroethoxy)-5-[4-[2-[methyl(sulfanyl)amino]-3,4-dihydro-1H-isoquinolin-6-yl]phenoxy]benzonitrile is CN(S)N1CCc2cc(-c3ccc(Oc4cc(Cl)c(OCCCl)c(C#N)c4)cc3)ccc2C1.
What is the InChIKey of 3-chloro-2-(2-chloroethoxy)-5-[4-[2-[methyl(sulfanyl)amino]-3,4-dihydro-1H-isoquinolin-6-yl]phenoxy]benzonitrile?
The InChIKey is OCHMSGZUFHDVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N3O2S/c1-29(33)30-10-8-19-12-18(2-3-20(19)16-30)17-4-6-22(7-5-17)32-23-13-21(15-28)25(24(27)14-23)31-11-9-26/h2-7,12-14,33H,8-11,16H2,1H3.
What are the key properties of 3-chloro-2-(2-chloroethoxy)-5-[4-[2-[methyl(sulfanyl)amino]-3,4-dihydro-1H-isoquinolin-6-yl]phenoxy]benzonitrile?
3-chloro-2-(2-chloroethoxy)-5-[4-[2-[methyl(sulfanyl)amino]-3,4-dihydro-1H-isoquinolin-6-yl]phenoxy]benzonitrile has a molecular weight of 500.45 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2-chloroethoxy)-5-[4-[2-[methyl(sulfanyl)amino]-3,4-dihydro-1H-isoquinolin-6-yl]phenoxy]benzonitrile is sourced from PubChem (CID 169251998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).