2-[3-(5-chlorothiophen-2-yl)-1-(2,6-dichlorophenyl)-3-oxopropyl]propanedinitrile

C16H9Cl3N2OS — CID 3608852

IUPAC2-[3-(5-chlorothiophen-2-yl)-1-(2,6-dichlorophenyl)-3-oxopropyl]propanedinitrile
SMILESN#CC(C#N)C(CC(=O)c1ccc(Cl)s1)c1c(Cl)cccc1Cl
InChIInChI=1S/C16H9Cl3N2OS/c17-11-2-1-3-12(18)16(11)10(9(7-20)8-21)6-13(22)14-4-5-15(19)23-14/h1-5,9-10H,6H2
InChIKeyYTTANKTZJAJSFV-UHFFFAOYSA-N
MW383.69 g/mol
LogP5.73
Rot. Bonds5

About 2-[3-(5-chlorothiophen-2-yl)-1-(2,6-dichlorophenyl)-3-oxopropyl]propanedinitrile

2-[3-(5-chlorothiophen-2-yl)-1-(2,6-dichlorophenyl)-3-oxopropyl]propanedinitrile (PubChem CID 3608852) has the molecular formula C16H9Cl3N2OS and a molecular weight of 383.69 g/mol. Its IUPAC name is 2-[3-(5-chlorothiophen-2-yl)-1-(2,6-dichlorophenyl)-3-oxopropyl]propanedinitrile.

Molecular Properties

Compound Name2-[3-(5-chlorothiophen-2-yl)-1-(2,6-dichlorophenyl)-3-oxopropyl]propanedinitrile
PubChem CID3608852
Molecular FormulaC16H9Cl3N2OS
Molecular Weight383.69 g/mol
Exact Mass381.95
IUPAC Name2-[3-(5-chlorothiophen-2-yl)-1-(2,6-dichlorophenyl)-3-oxopropyl]propanedinitrile
SMILESN#CC(C#N)C(CC(=O)c1ccc(Cl)s1)c1c(Cl)cccc1Cl
InChIInChI=1S/C16H9Cl3N2OS/c17-11-2-1-3-12(18)16(11)10(9(7-20)8-21)6-13(22)14-4-5-15(19)23-14/h1-5,9-10H,6H2
InChIKeyYTTANKTZJAJSFV-UHFFFAOYSA-N
XLogP5.73
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.69
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-chlorothiophen-2-yl)-1-(2,6-dichlorophenyl)-3-oxopropyl]propanedinitrile?
The IUPAC name of 2-[3-(5-chlorothiophen-2-yl)-1-(2,6-dichlorophenyl)-3-oxopropyl]propanedinitrile (CID 3608852) is 2-[3-(5-chlorothiophen-2-yl)-1-(2,6-dichlorophenyl)-3-oxopropyl]propanedinitrile.
What is the SMILES notation for 2-[3-(5-chlorothiophen-2-yl)-1-(2,6-dichlorophenyl)-3-oxopropyl]propanedinitrile?
The canonical SMILES for 2-[3-(5-chlorothiophen-2-yl)-1-(2,6-dichlorophenyl)-3-oxopropyl]propanedinitrile is N#CC(C#N)C(CC(=O)c1ccc(Cl)s1)c1c(Cl)cccc1Cl.
What is the InChIKey of 2-[3-(5-chlorothiophen-2-yl)-1-(2,6-dichlorophenyl)-3-oxopropyl]propanedinitrile?
The InChIKey is YTTANKTZJAJSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl3N2OS/c17-11-2-1-3-12(18)16(11)10(9(7-20)8-21)6-13(22)14-4-5-15(19)23-14/h1-5,9-10H,6H2.
What are the key properties of 2-[3-(5-chlorothiophen-2-yl)-1-(2,6-dichlorophenyl)-3-oxopropyl]propanedinitrile?
2-[3-(5-chlorothiophen-2-yl)-1-(2,6-dichlorophenyl)-3-oxopropyl]propanedinitrile has a molecular weight of 383.69 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-chlorothiophen-2-yl)-1-(2,6-dichlorophenyl)-3-oxopropyl]propanedinitrile is sourced from PubChem (CID 3608852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).