3-[(E)-2-(5-ethenylfuran-2-yl)ethenyl]-10-octylphenothiazine

C28H31NOS — CID 101498833

IUPAC3-[(E)-2-(5-ethenylfuran-2-yl)ethenyl]-10-octylphenothiazine
SMILESC=Cc1ccc(/C=C/c2ccc3c(c2)Sc2ccccc2N3CCCCCCCC)o1
InChIInChI=1S/C28H31NOS/c1-3-5-6-7-8-11-20-29-25-12-9-10-13-27(25)31-28-21-22(15-19-26(28)29)14-16-24-18-17-23(4-2)30-24/h4,9-10,12-19,21H,2-3,5-8,11,20H2,1H3/b16-14+
InChIKeyQFJLCQBLSAOVNU-JQIJEIRASA-N
MW429.63 g/mol
LogP9.06
Rot. Bonds10

About 3-[(E)-2-(5-ethenylfuran-2-yl)ethenyl]-10-octylphenothiazine

3-[(E)-2-(5-ethenylfuran-2-yl)ethenyl]-10-octylphenothiazine (PubChem CID 101498833) has the molecular formula C28H31NOS and a molecular weight of 429.63 g/mol. Its IUPAC name is 3-[(E)-2-(5-ethenylfuran-2-yl)ethenyl]-10-octylphenothiazine.

Molecular Properties

Compound Name3-[(E)-2-(5-ethenylfuran-2-yl)ethenyl]-10-octylphenothiazine
PubChem CID101498833
Molecular FormulaC28H31NOS
Molecular Weight429.63 g/mol
Exact Mass429.21
IUPAC Name3-[(E)-2-(5-ethenylfuran-2-yl)ethenyl]-10-octylphenothiazine
SMILESC=Cc1ccc(/C=C/c2ccc3c(c2)Sc2ccccc2N3CCCCCCCC)o1
InChIInChI=1S/C28H31NOS/c1-3-5-6-7-8-11-20-29-25-12-9-10-13-27(25)31-28-21-22(15-19-26(28)29)14-16-24-18-17-23(4-2)30-24/h4,9-10,12-19,21H,2-3,5-8,11,20H2,1H3/b16-14+
InChIKeyQFJLCQBLSAOVNU-JQIJEIRASA-N
XLogP9.06
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.63
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-2-(6-ethenyl-10-octylphenothiazin-3-yl)ethenyl]-10-octyl-7-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]phenothiazine
CID 101433106
10-pentyl-3-[(E)-2-[10-[(E)-2-(10-pentylphenothiazin-3-yl)ethenyl]anthracen-9-yl]ethenyl]phenothiazine
CID 102337094
10-octyl-3-(10-octylphenothiazin-3-yl)phenothiazine
CID 102519325
10-hexyl-3-[(E)-2-[4-[(E)-2-(10-hexylphenothiazin-3-yl)ethenyl]-2,5-bis(2-pyridin-4-ylethynyl)phenyl]ethenyl]phenothiazine
CID 23624772
4-[(Z)-2-(10-butylphenothiazin-3-yl)ethenyl]chromen-2-one
CID 122383323
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
10-hexyl-3-[(E)-2-[4-[(E)-2-(10-hexylphenothiazin-3-yl)ethenyl]-2,5-bis[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]ethenyl]phenothiazine
CID 23624928
10-hexyl-3-[6-(10-hexylphenothiazin-3-yl)pyridazin-3-yl]phenothiazine
CID 50917885
10-hexadecylphenothiazine-3-carboxamide
CID 102483865
10-butylphenothiazine;propane
CID 177020956
3-[4-[4,6-bis[4-(10-nonylphenothiazin-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-10-nonylphenothiazine
CID 132515128
3-bromo-10-butylphenothiazine
CID 118645925

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(5-ethenylfuran-2-yl)ethenyl]-10-octylphenothiazine?
The IUPAC name of 3-[(E)-2-(5-ethenylfuran-2-yl)ethenyl]-10-octylphenothiazine (CID 101498833) is 3-[(E)-2-(5-ethenylfuran-2-yl)ethenyl]-10-octylphenothiazine.
What is the SMILES notation for 3-[(E)-2-(5-ethenylfuran-2-yl)ethenyl]-10-octylphenothiazine?
The canonical SMILES for 3-[(E)-2-(5-ethenylfuran-2-yl)ethenyl]-10-octylphenothiazine is C=Cc1ccc(/C=C/c2ccc3c(c2)Sc2ccccc2N3CCCCCCCC)o1.
What is the InChIKey of 3-[(E)-2-(5-ethenylfuran-2-yl)ethenyl]-10-octylphenothiazine?
The InChIKey is QFJLCQBLSAOVNU-JQIJEIRASA-N. The full InChI is InChI=1S/C28H31NOS/c1-3-5-6-7-8-11-20-29-25-12-9-10-13-27(25)31-28-21-22(15-19-26(28)29)14-16-24-18-17-23(4-2)30-24/h4,9-10,12-19,21H,2-3,5-8,11,20H2,1H3/b16-14+.
What are the key properties of 3-[(E)-2-(5-ethenylfuran-2-yl)ethenyl]-10-octylphenothiazine?
3-[(E)-2-(5-ethenylfuran-2-yl)ethenyl]-10-octylphenothiazine has a molecular weight of 429.63 g/mol, XLogP of 9.06, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(5-ethenylfuran-2-yl)ethenyl]-10-octylphenothiazine is sourced from PubChem (CID 101498833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).