6-[4-(dimethylamino)phenyl]-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde

C19H19NOS — CID 24858817

IUPAC6-[4-(dimethylamino)phenyl]-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde
SMILESCN(C)c1ccc(C2CC(c3cccs3)=CC=C2C=O)cc1
InChIInChI=1S/C19H19NOS/c1-20(2)17-9-7-14(8-10-17)18-12-15(5-6-16(18)13-21)19-4-3-11-22-19/h3-11,13,18H,12H2,1-2H3
InChIKeySMIOMZLPHMXYMR-UHFFFAOYSA-N
MW309.43 g/mol
LogP4.51
Rot. Bonds4

About 6-[4-(dimethylamino)phenyl]-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde

6-[4-(dimethylamino)phenyl]-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 24858817) has the molecular formula C19H19NOS and a molecular weight of 309.43 g/mol. Its IUPAC name is 6-[4-(dimethylamino)phenyl]-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name6-[4-(dimethylamino)phenyl]-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde
PubChem CID24858817
Molecular FormulaC19H19NOS
Molecular Weight309.43 g/mol
Exact Mass309.12
IUPAC Name6-[4-(dimethylamino)phenyl]-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde
SMILESCN(C)c1ccc(C2CC(c3cccs3)=CC=C2C=O)cc1
InChIInChI=1S/C19H19NOS/c1-20(2)17-9-7-14(8-10-17)18-12-15(5-6-16(18)13-21)19-4-3-11-22-19/h3-11,13,18H,12H2,1-2H3
InChIKeySMIOMZLPHMXYMR-UHFFFAOYSA-N
XLogP4.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(dimethylamino)phenyl]-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 6-[4-(dimethylamino)phenyl]-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde (CID 24858817) is 6-[4-(dimethylamino)phenyl]-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 6-[4-(dimethylamino)phenyl]-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 6-[4-(dimethylamino)phenyl]-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde is CN(C)c1ccc(C2CC(c3cccs3)=CC=C2C=O)cc1.
What is the InChIKey of 6-[4-(dimethylamino)phenyl]-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is SMIOMZLPHMXYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NOS/c1-20(2)17-9-7-14(8-10-17)18-12-15(5-6-16(18)13-21)19-4-3-11-22-19/h3-11,13,18H,12H2,1-2H3.
What are the key properties of 6-[4-(dimethylamino)phenyl]-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde?
6-[4-(dimethylamino)phenyl]-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 309.43 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(dimethylamino)phenyl]-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 24858817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).