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

C15H13ClN2S — CID 81252485

IUPAC2-[4-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]phenyl]acetonitrile
SMILESN#CCc1ccc(NC2CCc3sc(Cl)cc32)cc1
InChIInChI=1S/C15H13ClN2S/c16-15-9-12-13(5-6-14(12)19-15)18-11-3-1-10(2-4-11)7-8-17/h1-4,9,13,18H,5-7H2
InChIKeyCFYDAGWYTMKNHB-UHFFFAOYSA-N
MW288.80 g/mol
LogP4.57
Rot. Bonds3

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

2-[4-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]phenyl]acetonitrile (PubChem CID 81252485) has the molecular formula C15H13ClN2S and a molecular weight of 288.80 g/mol. Its IUPAC name is 2-[4-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]phenyl]acetonitrile
PubChem CID81252485
Molecular FormulaC15H13ClN2S
Molecular Weight288.80 g/mol
Exact Mass288.05
IUPAC Name2-[4-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]phenyl]acetonitrile
SMILESN#CCc1ccc(NC2CCc3sc(Cl)cc32)cc1
InChIInChI=1S/C15H13ClN2S/c16-15-9-12-13(5-6-14(12)19-15)18-11-3-1-10(2-4-11)7-8-17/h1-4,9,13,18H,5-7H2
InChIKeyCFYDAGWYTMKNHB-UHFFFAOYSA-N
XLogP4.57
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 ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]phenyl]acetonitrile?
The IUPAC name of 2-[4-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]phenyl]acetonitrile (CID 81252485) is 2-[4-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]phenyl]acetonitrile is N#CCc1ccc(NC2CCc3sc(Cl)cc32)cc1.
What is the InChIKey of 2-[4-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]phenyl]acetonitrile?
The InChIKey is CFYDAGWYTMKNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2S/c16-15-9-12-13(5-6-14(12)19-15)18-11-3-1-10(2-4-11)7-8-17/h1-4,9,13,18H,5-7H2.
What are the key properties of 2-[4-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]phenyl]acetonitrile?
2-[4-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]phenyl]acetonitrile has a molecular weight of 288.80 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]phenyl]acetonitrile is sourced from PubChem (CID 81252485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).