10-hexyl-7-thiophen-3-ylphenothiazine-3-carbaldehyde

C23H23NOS2 — CID 132511357

IUPAC10-hexyl-7-thiophen-3-ylphenothiazine-3-carbaldehyde
SMILESCCCCCCN1c2ccc(C=O)cc2Sc2cc(-c3ccsc3)ccc21
InChIInChI=1S/C23H23NOS2/c1-2-3-4-5-11-24-20-8-6-17(15-25)13-22(20)27-23-14-18(7-9-21(23)24)19-10-12-26-16-19/h6-10,12-16H,2-5,11H2,1H3
InChIKeyKRJLJZZNEYWINM-UHFFFAOYSA-N
MW393.58 g/mol
LogP7.41
Rot. Bonds7

About 10-hexyl-7-thiophen-3-ylphenothiazine-3-carbaldehyde

10-hexyl-7-thiophen-3-ylphenothiazine-3-carbaldehyde (PubChem CID 132511357) has the molecular formula C23H23NOS2 and a molecular weight of 393.58 g/mol. Its IUPAC name is 10-hexyl-7-thiophen-3-ylphenothiazine-3-carbaldehyde.

Molecular Properties

Compound Name10-hexyl-7-thiophen-3-ylphenothiazine-3-carbaldehyde
PubChem CID132511357
Molecular FormulaC23H23NOS2
Molecular Weight393.58 g/mol
Exact Mass393.12
IUPAC Name10-hexyl-7-thiophen-3-ylphenothiazine-3-carbaldehyde
SMILESCCCCCCN1c2ccc(C=O)cc2Sc2cc(-c3ccsc3)ccc21
InChIInChI=1S/C23H23NOS2/c1-2-3-4-5-11-24-20-8-6-17(15-25)13-22(20)27-23-14-18(7-9-21(23)24)19-10-12-26-16-19/h6-10,12-16H,2-5,11H2,1H3
InChIKeyKRJLJZZNEYWINM-UHFFFAOYSA-N
XLogP7.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.58
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-hexyl-7-thiophen-3-ylphenothiazine-3-carbaldehyde?
The IUPAC name of 10-hexyl-7-thiophen-3-ylphenothiazine-3-carbaldehyde (CID 132511357) is 10-hexyl-7-thiophen-3-ylphenothiazine-3-carbaldehyde.
What is the SMILES notation for 10-hexyl-7-thiophen-3-ylphenothiazine-3-carbaldehyde?
The canonical SMILES for 10-hexyl-7-thiophen-3-ylphenothiazine-3-carbaldehyde is CCCCCCN1c2ccc(C=O)cc2Sc2cc(-c3ccsc3)ccc21.
What is the InChIKey of 10-hexyl-7-thiophen-3-ylphenothiazine-3-carbaldehyde?
The InChIKey is KRJLJZZNEYWINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NOS2/c1-2-3-4-5-11-24-20-8-6-17(15-25)13-22(20)27-23-14-18(7-9-21(23)24)19-10-12-26-16-19/h6-10,12-16H,2-5,11H2,1H3.
What are the key properties of 10-hexyl-7-thiophen-3-ylphenothiazine-3-carbaldehyde?
10-hexyl-7-thiophen-3-ylphenothiazine-3-carbaldehyde has a molecular weight of 393.58 g/mol, XLogP of 7.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-hexyl-7-thiophen-3-ylphenothiazine-3-carbaldehyde is sourced from PubChem (CID 132511357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).