2-fluoro-6-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]benzonitrile

C20H20FN3OS — CID 38619867

IUPAC2-fluoro-6-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1c(F)cccc1N1CCN(C(=O)c2csc3c2CCCC3)CC1
InChIInChI=1S/C20H20FN3OS/c21-17-5-3-6-18(15(17)12-22)23-8-10-24(11-9-23)20(25)16-13-26-19-7-2-1-4-14(16)19/h3,5-6,13H,1-2,4,7-11H2
InChIKeyWFUIJYFTZALHDK-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.60
Rot. Bonds2

About 2-fluoro-6-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]benzonitrile

2-fluoro-6-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]benzonitrile (PubChem CID 38619867) has the molecular formula C20H20FN3OS and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-fluoro-6-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]benzonitrile
PubChem CID38619867
Molecular FormulaC20H20FN3OS
Molecular Weight369.47 g/mol
Exact Mass369.13
IUPAC Name2-fluoro-6-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1c(F)cccc1N1CCN(C(=O)c2csc3c2CCCC3)CC1
InChIInChI=1S/C20H20FN3OS/c21-17-5-3-6-18(15(17)12-22)23-8-10-24(11-9-23)20(25)16-13-26-19-7-2-1-4-14(16)19/h3,5-6,13H,1-2,4,7-11H2
InChIKeyWFUIJYFTZALHDK-UHFFFAOYSA-N
XLogP3.60
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-6-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]benzonitrile (CID 38619867) is 2-fluoro-6-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-6-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]benzonitrile is N#Cc1c(F)cccc1N1CCN(C(=O)c2csc3c2CCCC3)CC1.
What is the InChIKey of 2-fluoro-6-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]benzonitrile?
The InChIKey is WFUIJYFTZALHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3OS/c21-17-5-3-6-18(15(17)12-22)23-8-10-24(11-9-23)20(25)16-13-26-19-7-2-1-4-14(16)19/h3,5-6,13H,1-2,4,7-11H2.
What are the key properties of 2-fluoro-6-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]benzonitrile?
2-fluoro-6-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]benzonitrile has a molecular weight of 369.47 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 38619867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).