4-chloro-3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]benzonitrile

C14H10Cl2N2S — CID 81252415

IUPAC4-chloro-3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]benzonitrile
SMILESN#Cc1ccc(Cl)c(NC2CCc3sc(Cl)cc32)c1
InChIInChI=1S/C14H10Cl2N2S/c15-10-2-1-8(7-17)5-12(10)18-11-3-4-13-9(11)6-14(16)19-13/h1-2,5-6,11,18H,3-4H2
InChIKeyRITDNCCIRQAFJV-UHFFFAOYSA-N
MW309.22 g/mol
LogP5.03
Rot. Bonds2

About 4-chloro-3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]benzonitrile

4-chloro-3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]benzonitrile (PubChem CID 81252415) has the molecular formula C14H10Cl2N2S and a molecular weight of 309.22 g/mol. Its IUPAC name is 4-chloro-3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-chloro-3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]benzonitrile
PubChem CID81252415
Molecular FormulaC14H10Cl2N2S
Molecular Weight309.22 g/mol
Exact Mass307.99
IUPAC Name4-chloro-3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]benzonitrile
SMILESN#Cc1ccc(Cl)c(NC2CCc3sc(Cl)cc32)c1
InChIInChI=1S/C14H10Cl2N2S/c15-10-2-1-8(7-17)5-12(10)18-11-3-4-13-9(11)6-14(16)19-13/h1-2,5-6,11,18H,3-4H2
InChIKeyRITDNCCIRQAFJV-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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Related Compounds

2-Chloro-5-((thiophen-3-ylmethyl)amino)benzonitrile
CID 43686849
2-chloro-N-[(5-methylthiophen-2-yl)methyl]-5-(trifluoromethyl)aniline
CID 29040732
2-chloro-N-(thiophen-3-ylmethyl)-5-(trifluoromethyl)aniline
CID 29274408
2-chloro-N-[(5-chlorothiophen-2-yl)methyl]-5-(trifluoromethyl)aniline
CID 29300102
2-chloro-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)aniline
CID 29767498
2-chloro-N-[(5-ethylthiophen-2-yl)methyl]-5-(trifluoromethyl)aniline
CID 29791920
2-[(5-Chlorothiophen-2-yl)methylamino]-6-fluorobenzonitrile
CID 34010597
2-chloro-N-[1-(5-methylthiophen-2-yl)ethyl]-5-(trifluoromethyl)aniline
CID 43098563
2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-(trifluoromethyl)aniline
CID 43103408
2-chloro-N-(1-thiophen-2-ylpropyl)-5-(trifluoromethyl)aniline
CID 43108730
2-chloro-N-(1-thiophen-2-ylethyl)-5-(trifluoromethyl)aniline
CID 43109659
2-[1-(5-Chlorothiophen-2-yl)ethylamino]-6-fluorobenzonitrile
CID 43429091

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]benzonitrile?
The IUPAC name of 4-chloro-3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]benzonitrile (CID 81252415) is 4-chloro-3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]benzonitrile.
What is the SMILES notation for 4-chloro-3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]benzonitrile?
The canonical SMILES for 4-chloro-3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]benzonitrile is N#Cc1ccc(Cl)c(NC2CCc3sc(Cl)cc32)c1.
What is the InChIKey of 4-chloro-3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]benzonitrile?
The InChIKey is RITDNCCIRQAFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N2S/c15-10-2-1-8(7-17)5-12(10)18-11-3-4-13-9(11)6-14(16)19-13/h1-2,5-6,11,18H,3-4H2.
What are the key properties of 4-chloro-3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]benzonitrile?
4-chloro-3-[(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 4-chloro-3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]benzonitrile is sourced from PubChem (CID 81252415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).