2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile

C24H20BrClN2O2S — CID 50886365

About 2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile

2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile (PubChem CID 50886365) has the molecular formula C24H20BrClN2O2S and a molecular weight of 515.86 g/mol. Its IUPAC name is 2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
• PubChem CID: 50886365
• Molecular Formula: C24H20BrClN2O2S
• Molecular Weight: 515.86 g/mol
• Exact Mass: 514.01
• IUPAC Name: 2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
• SMILES: CCOc1cc(C=Nc2sc3c(c2C#N)CCC3)cc(Br)c1OCc1ccccc1Cl
• InChI: InChI=1S/C24H20BrClN2O2S/c1-2-29-21-11-15(13-28-24-18(12-27)17-7-5-9-22(17)31-24)10-19(25)23(21)30-14-16-6-3-4-8-20(16)26/h3-4,6,8,10-11,13H,2,5,7,9,14H2,1H3
• InChIKey: RUHVDYHUBRWCLF-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 54.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.86
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile?

The IUPAC name of 2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile (CID 50886365) is 2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile.

What is the SMILES notation for 2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile?

The canonical SMILES for 2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile is CCOc1cc(C=Nc2sc3c(c2C#N)CCC3)cc(Br)c1OCc1ccccc1Cl.

What is the InChIKey of 2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile?

The InChIKey is RUHVDYHUBRWCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrClN2O2S/c1-2-29-21-11-15(13-28-24-18(12-27)17-7-5-9-22(17)31-24)10-19(25)23(21)30-14-16-6-3-4-8-20(16)26/h3-4,6,8,10-11,13H,2,5,7,9,14H2,1H3.

What are the key properties of 2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile?

2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile has a molecular weight of 515.86 g/mol, XLogP of 7.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile is sourced from PubChem (CID 50886365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).