2-chloro-5-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]benzonitrile

C14H10Cl2N2S — CID 81252580

IUPAC2-chloro-5-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]benzonitrile
SMILESN#Cc1cc(NC2CCc3sc(Cl)cc32)ccc1Cl
InChIInChI=1S/C14H10Cl2N2S/c15-11-2-1-9(5-8(11)7-17)18-12-3-4-13-10(12)6-14(16)19-13/h1-2,5-6,12,18H,3-4H2
InChIKeyINKIQZFDCFQNOY-UHFFFAOYSA-N
MW309.22 g/mol
LogP5.03
Rot. Bonds2

About 2-chloro-5-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]benzonitrile

2-chloro-5-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]benzonitrile (PubChem CID 81252580) has the molecular formula C14H10Cl2N2S and a molecular weight of 309.22 g/mol. Its IUPAC name is 2-chloro-5-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-5-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]benzonitrile
PubChem CID81252580
Molecular FormulaC14H10Cl2N2S
Molecular Weight309.22 g/mol
Exact Mass307.99
IUPAC Name2-chloro-5-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]benzonitrile
SMILESN#Cc1cc(NC2CCc3sc(Cl)cc32)ccc1Cl
InChIInChI=1S/C14H10Cl2N2S/c15-11-2-1-9(5-8(11)7-17)18-12-3-4-13-10(12)6-14(16)19-13/h1-2,5-6,12,18H,3-4H2
InChIKeyINKIQZFDCFQNOY-UHFFFAOYSA-N
XLogP5.03
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.22
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]benzonitrile?
The IUPAC name of 2-chloro-5-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]benzonitrile (CID 81252580) is 2-chloro-5-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]benzonitrile.
What is the SMILES notation for 2-chloro-5-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]benzonitrile?
The canonical SMILES for 2-chloro-5-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]benzonitrile is N#Cc1cc(NC2CCc3sc(Cl)cc32)ccc1Cl.
What is the InChIKey of 2-chloro-5-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]benzonitrile?
The InChIKey is INKIQZFDCFQNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N2S/c15-11-2-1-9(5-8(11)7-17)18-12-3-4-13-10(12)6-14(16)19-13/h1-2,5-6,12,18H,3-4H2.
What are the key properties of 2-chloro-5-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]benzonitrile?
2-chloro-5-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]benzonitrile has a molecular weight of 309.22 g/mol, XLogP of 5.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]benzonitrile is sourced from PubChem (CID 81252580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).