6-[4-(dimethylamino)phenyl]-5-methyl-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde

C20H21NOS — CID 24858979

IUPAC6-[4-(dimethylamino)phenyl]-5-methyl-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde
SMILESCC1C(c2cccs2)=CC=C(C=O)C1c1ccc(N(C)C)cc1
InChIInChI=1S/C20H21NOS/c1-14-18(19-5-4-12-23-19)11-8-16(13-22)20(14)15-6-9-17(10-7-15)21(2)3/h4-14,20H,1-3H3
InChIKeyHPPXEFLWKUSKGK-UHFFFAOYSA-N
MW323.46 g/mol
LogP4.76
Rot. Bonds4

About 6-[4-(dimethylamino)phenyl]-5-methyl-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde

6-[4-(dimethylamino)phenyl]-5-methyl-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 24858979) has the molecular formula C20H21NOS and a molecular weight of 323.46 g/mol. Its IUPAC name is 6-[4-(dimethylamino)phenyl]-5-methyl-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name6-[4-(dimethylamino)phenyl]-5-methyl-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde
PubChem CID24858979
Molecular FormulaC20H21NOS
Molecular Weight323.46 g/mol
Exact Mass323.13
IUPAC Name6-[4-(dimethylamino)phenyl]-5-methyl-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde
SMILESCC1C(c2cccs2)=CC=C(C=O)C1c1ccc(N(C)C)cc1
InChIInChI=1S/C20H21NOS/c1-14-18(19-5-4-12-23-19)11-8-16(13-22)20(14)15-6-9-17(10-7-15)21(2)3/h4-14,20H,1-3H3
InChIKeyHPPXEFLWKUSKGK-UHFFFAOYSA-N
XLogP4.76
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 54.76
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]-5-methyl-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 6-[4-(dimethylamino)phenyl]-5-methyl-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde (CID 24858979) is 6-[4-(dimethylamino)phenyl]-5-methyl-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 6-[4-(dimethylamino)phenyl]-5-methyl-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 6-[4-(dimethylamino)phenyl]-5-methyl-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde is CC1C(c2cccs2)=CC=C(C=O)C1c1ccc(N(C)C)cc1.
What is the InChIKey of 6-[4-(dimethylamino)phenyl]-5-methyl-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is HPPXEFLWKUSKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NOS/c1-14-18(19-5-4-12-23-19)11-8-16(13-22)20(14)15-6-9-17(10-7-15)21(2)3/h4-14,20H,1-3H3.
What are the key properties of 6-[4-(dimethylamino)phenyl]-5-methyl-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde?
6-[4-(dimethylamino)phenyl]-5-methyl-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 323.46 g/mol, XLogP of 4.76, 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]-5-methyl-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 24858979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).