2-chloro-5-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzonitrile

C15H13ClN2S — CID 55121857

IUPAC2-chloro-5-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzonitrile
SMILESN#Cc1cc(NC2CCCc3sccc32)ccc1Cl
InChIInChI=1S/C15H13ClN2S/c16-13-5-4-11(8-10(13)9-17)18-14-2-1-3-15-12(14)6-7-19-15/h4-8,14,18H,1-3H2
InChIKeyABZGNJRDHQDYTE-UHFFFAOYSA-N
MW288.80 g/mol
LogP4.76
Rot. Bonds2

About 2-chloro-5-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzonitrile

2-chloro-5-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzonitrile (PubChem CID 55121857) has the molecular formula C15H13ClN2S and a molecular weight of 288.80 g/mol. Its IUPAC name is 2-chloro-5-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzonitrile.

Molecular Properties

Compound Name2-chloro-5-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzonitrile
PubChem CID55121857
Molecular FormulaC15H13ClN2S
Molecular Weight288.80 g/mol
Exact Mass288.05
IUPAC Name2-chloro-5-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzonitrile
SMILESN#Cc1cc(NC2CCCc3sccc32)ccc1Cl
InChIInChI=1S/C15H13ClN2S/c16-13-5-4-11(8-10(13)9-17)18-14-2-1-3-15-12(14)6-7-19-15/h4-8,14,18H,1-3H2
InChIKeyABZGNJRDHQDYTE-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 2-chloro-5-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzonitrile?
The IUPAC name of 2-chloro-5-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzonitrile (CID 55121857) is 2-chloro-5-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzonitrile.
What is the SMILES notation for 2-chloro-5-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzonitrile?
The canonical SMILES for 2-chloro-5-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzonitrile is N#Cc1cc(NC2CCCc3sccc32)ccc1Cl.
What is the InChIKey of 2-chloro-5-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzonitrile?
The InChIKey is ABZGNJRDHQDYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2S/c16-13-5-4-11(8-10(13)9-17)18-14-2-1-3-15-12(14)6-7-19-15/h4-8,14,18H,1-3H2.
What are the key properties of 2-chloro-5-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzonitrile?
2-chloro-5-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)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 2-chloro-5-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzonitrile is sourced from PubChem (CID 55121857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).