1-(4-chlorophenyl)-N-[(2-pyrrol-1-yl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)methyl]methanimine

C19H17ClN2S — CID 11724856

IUPAC1-(4-chlorophenyl)-N-[(2-pyrrol-1-yl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)methyl]methanimine
SMILESClc1ccc(/C=N/Cc2c(-n3cccc3)sc3c2CCC3)cc1
InChIInChI=1S/C19H17ClN2S/c20-15-8-6-14(7-9-15)12-21-13-17-16-4-3-5-18(16)23-19(17)22-10-1-2-11-22/h1-2,6-12H,3-5,13H2/b21-12+
InChIKeyFEVBFMLFYCHVHL-CIAFOILYSA-N
MW340.88 g/mol
LogP5.30
Rot. Bonds4

About 1-(4-chlorophenyl)-N-[(2-pyrrol-1-yl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)methyl]methanimine

1-(4-chlorophenyl)-N-[(2-pyrrol-1-yl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)methyl]methanimine (PubChem CID 11724856) has the molecular formula C19H17ClN2S and a molecular weight of 340.88 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[(2-pyrrol-1-yl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)methyl]methanimine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[(2-pyrrol-1-yl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)methyl]methanimine
PubChem CID11724856
Molecular FormulaC19H17ClN2S
Molecular Weight340.88 g/mol
Exact Mass340.08
IUPAC Name1-(4-chlorophenyl)-N-[(2-pyrrol-1-yl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)methyl]methanimine
SMILESClc1ccc(/C=N/Cc2c(-n3cccc3)sc3c2CCC3)cc1
InChIInChI=1S/C19H17ClN2S/c20-15-8-6-14(7-9-15)12-21-13-17-16-4-3-5-18(16)23-19(17)22-10-1-2-11-22/h1-2,6-12H,3-5,13H2/b21-12+
InChIKeyFEVBFMLFYCHVHL-CIAFOILYSA-N
XLogP5.30
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.88
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[(2-pyrrol-1-yl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)methyl]methanimine?
The IUPAC name of 1-(4-chlorophenyl)-N-[(2-pyrrol-1-yl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)methyl]methanimine (CID 11724856) is 1-(4-chlorophenyl)-N-[(2-pyrrol-1-yl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)methyl]methanimine.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[(2-pyrrol-1-yl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)methyl]methanimine?
The canonical SMILES for 1-(4-chlorophenyl)-N-[(2-pyrrol-1-yl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)methyl]methanimine is Clc1ccc(/C=N/Cc2c(-n3cccc3)sc3c2CCC3)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[(2-pyrrol-1-yl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)methyl]methanimine?
The InChIKey is FEVBFMLFYCHVHL-CIAFOILYSA-N. The full InChI is InChI=1S/C19H17ClN2S/c20-15-8-6-14(7-9-15)12-21-13-17-16-4-3-5-18(16)23-19(17)22-10-1-2-11-22/h1-2,6-12H,3-5,13H2/b21-12+.
What are the key properties of 1-(4-chlorophenyl)-N-[(2-pyrrol-1-yl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)methyl]methanimine?
1-(4-chlorophenyl)-N-[(2-pyrrol-1-yl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)methyl]methanimine has a molecular weight of 340.88 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[(2-pyrrol-1-yl-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)methyl]methanimine is sourced from PubChem (CID 11724856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).