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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Related Compounds

10-ethyl-7-thiophen-3-ylphenothiazine-3-carbaldehyde
CID 132511362
10-octyl-3-(10-octylphenothiazin-3-yl)phenothiazine
CID 102519325
2-[(5Z)-5-[[10-hexyl-7-(4-methylphenyl)phenothiazin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 57409184
3,7-dimethyl-10-octadecylphenothiazine
CID 135023420
3,7-bis(2,4-dinitrophenyl)-10-hexylphenothiazine
CID 11621434
3-[4-[4,6-bis[4-(10-nonylphenothiazin-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-10-nonylphenothiazine
CID 132515128
(5Z)-5-[(10-hexyl-7-iodophenothiazin-3-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 177460410
10-hexyl-3-[6-(10-hexylphenothiazin-3-yl)pyridazin-3-yl]phenothiazine
CID 50917885
10-pentyl-3-[(E)-2-[10-[(E)-2-(10-pentylphenothiazin-3-yl)ethenyl]anthracen-9-yl]ethenyl]phenothiazine
CID 102337094
(E)-2-cyano-3-[10-ethyl-7-(4-octoxyphenyl)phenothiazin-3-yl]prop-2-enoic acid
CID 102528085
3-[(E)-2-(5-ethenylfuran-2-yl)ethenyl]-10-octylphenothiazine
CID 101498833
10-octyl-3-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]-7-[(E)-2-[4-[10,15,20-tris[4-[(E)-2-[10-octyl-7-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]phenothiazin-3-yl]ethenyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethenyl]phenothiazine
CID 102590042

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).