5-[(2-hexylanilino)methyl]thiophene-2-carbaldehyde

C18H23NOS — CID 145485644

IUPAC5-[(2-hexylanilino)methyl]thiophene-2-carbaldehyde
SMILESCCCCCCc1ccccc1NCc1ccc(C=O)s1
InChIInChI=1S/C18H23NOS/c1-2-3-4-5-8-15-9-6-7-10-18(15)19-13-16-11-12-17(14-20)21-16/h6-7,9-12,14,19H,2-5,8,13H2,1H3
InChIKeyDQZIEWJXVATWER-UHFFFAOYSA-N
MW301.46 g/mol
LogP5.30
Rot. Bonds9

About 5-[(2-hexylanilino)methyl]thiophene-2-carbaldehyde

5-[(2-hexylanilino)methyl]thiophene-2-carbaldehyde (PubChem CID 145485644) has the molecular formula C18H23NOS and a molecular weight of 301.46 g/mol. Its IUPAC name is 5-[(2-hexylanilino)methyl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[(2-hexylanilino)methyl]thiophene-2-carbaldehyde
PubChem CID145485644
Molecular FormulaC18H23NOS
Molecular Weight301.46 g/mol
Exact Mass301.15
IUPAC Name5-[(2-hexylanilino)methyl]thiophene-2-carbaldehyde
SMILESCCCCCCc1ccccc1NCc1ccc(C=O)s1
InChIInChI=1S/C18H23NOS/c1-2-3-4-5-8-15-9-6-7-10-18(15)19-13-16-11-12-17(14-20)21-16/h6-7,9-12,14,19H,2-5,8,13H2,1H3
InChIKeyDQZIEWJXVATWER-UHFFFAOYSA-N
XLogP5.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.46
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-hexylanilino)methyl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[(2-hexylanilino)methyl]thiophene-2-carbaldehyde (CID 145485644) is 5-[(2-hexylanilino)methyl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[(2-hexylanilino)methyl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[(2-hexylanilino)methyl]thiophene-2-carbaldehyde is CCCCCCc1ccccc1NCc1ccc(C=O)s1.
What is the InChIKey of 5-[(2-hexylanilino)methyl]thiophene-2-carbaldehyde?
The InChIKey is DQZIEWJXVATWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NOS/c1-2-3-4-5-8-15-9-6-7-10-18(15)19-13-16-11-12-17(14-20)21-16/h6-7,9-12,14,19H,2-5,8,13H2,1H3.
What are the key properties of 5-[(2-hexylanilino)methyl]thiophene-2-carbaldehyde?
5-[(2-hexylanilino)methyl]thiophene-2-carbaldehyde has a molecular weight of 301.46 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-hexylanilino)methyl]thiophene-2-carbaldehyde is sourced from PubChem (CID 145485644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).