4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzonitrile

C15H13ClN2S — CID 82686736

IUPAC4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzonitrile
SMILESN#Cc1ccc(NC2CCCc3sc(Cl)cc32)cc1
InChIInChI=1S/C15H13ClN2S/c16-15-8-12-13(2-1-3-14(12)19-15)18-11-6-4-10(9-17)5-7-11/h4-8,13,18H,1-3H2
InChIKeyQWIFGNCDHPYWSI-UHFFFAOYSA-N
MW288.80 g/mol
LogP4.76
Rot. Bonds2

About 4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzonitrile

4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzonitrile (PubChem CID 82686736) has the molecular formula C15H13ClN2S and a molecular weight of 288.80 g/mol. Its IUPAC name is 4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzonitrile
PubChem CID82686736
Molecular FormulaC15H13ClN2S
Molecular Weight288.80 g/mol
Exact Mass288.05
IUPAC Name4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzonitrile
SMILESN#Cc1ccc(NC2CCCc3sc(Cl)cc32)cc1
InChIInChI=1S/C15H13ClN2S/c16-15-8-12-13(2-1-3-14(12)19-15)18-11-6-4-10(9-17)5-7-11/h4-8,13,18H,1-3H2
InChIKeyQWIFGNCDHPYWSI-UHFFFAOYSA-N
XLogP4.76
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzonitrile?
The IUPAC name of 4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzonitrile (CID 82686736) is 4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzonitrile.
What is the SMILES notation for 4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzonitrile?
The canonical SMILES for 4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzonitrile is N#Cc1ccc(NC2CCCc3sc(Cl)cc32)cc1.
What is the InChIKey of 4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzonitrile?
The InChIKey is QWIFGNCDHPYWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2S/c16-15-8-12-13(2-1-3-14(12)19-15)18-11-6-4-10(9-17)5-7-11/h4-8,13,18H,1-3H2.
What are the key properties of 4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzonitrile?
4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzonitrile has a molecular weight of 288.80 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]benzonitrile is sourced from PubChem (CID 82686736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).