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

C15H13ClN2S — CID 81251848

IUPAC4-[[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNC2CCc3sc(Cl)cc32)cc1
InChIInChI=1S/C15H13ClN2S/c16-15-7-12-13(5-6-14(12)19-15)18-9-11-3-1-10(8-17)2-4-11/h1-4,7,13,18H,5-6,9H2
InChIKeyASVXJMDPRIDBRG-UHFFFAOYSA-N
MW288.80 g/mol
LogP4.05
Rot. Bonds3

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

4-[[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]methyl]benzonitrile (PubChem CID 81251848) has the molecular formula C15H13ClN2S and a molecular weight of 288.80 g/mol. Its IUPAC name is 4-[[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]methyl]benzonitrile
PubChem CID81251848
Molecular FormulaC15H13ClN2S
Molecular Weight288.80 g/mol
Exact Mass288.05
IUPAC Name4-[[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNC2CCc3sc(Cl)cc32)cc1
InChIInChI=1S/C15H13ClN2S/c16-15-7-12-13(5-6-14(12)19-15)18-9-11-3-1-10(8-17)2-4-11/h1-4,7,13,18H,5-6,9H2
InChIKeyASVXJMDPRIDBRG-UHFFFAOYSA-N
XLogP4.05
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]methyl]benzonitrile?
The IUPAC name of 4-[[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]methyl]benzonitrile (CID 81251848) is 4-[[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]methyl]benzonitrile?
The canonical SMILES for 4-[[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]methyl]benzonitrile is N#Cc1ccc(CNC2CCc3sc(Cl)cc32)cc1.
What is the InChIKey of 4-[[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]methyl]benzonitrile?
The InChIKey is ASVXJMDPRIDBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2S/c16-15-7-12-13(5-6-14(12)19-15)18-9-11-3-1-10(8-17)2-4-11/h1-4,7,13,18H,5-6,9H2.
What are the key properties of 4-[[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]methyl]benzonitrile?
4-[[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]methyl]benzonitrile has a molecular weight of 288.80 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 81251848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).