(2-sulfanylidene-1-pyridinyl) 5-acridin-9-ylpentanoate

C23H20N2O2S — CID 10045812

IUPAC(2-sulfanylidene-1-pyridinyl) 5-acridin-9-ylpentanoate
SMILESO=C(CCCCc1c2ccccc2nc2ccccc12)On1ccccc1=S
InChIInChI=1S/C23H20N2O2S/c26-23(27-25-16-8-7-14-22(25)28)15-6-3-9-17-18-10-1-4-12-20(18)24-21-13-5-2-11-19(17)21/h1-2,4-5,7-8,10-14,16H,3,6,9,15H2
InChIKeyISLCYQYJNDOMKD-UHFFFAOYSA-N
MW388.49 g/mol
LogP5.29
Rot. Bonds6

About (2-sulfanylidene-1-pyridinyl) 5-acridin-9-ylpentanoate

(2-sulfanylidene-1-pyridinyl) 5-acridin-9-ylpentanoate (PubChem CID 10045812) has the molecular formula C23H20N2O2S and a molecular weight of 388.49 g/mol. Its IUPAC name is (2-sulfanylidene-1-pyridinyl) 5-acridin-9-ylpentanoate.

Molecular Properties

Compound Name(2-sulfanylidene-1-pyridinyl) 5-acridin-9-ylpentanoate
PubChem CID10045812
Molecular FormulaC23H20N2O2S
Molecular Weight388.49 g/mol
Exact Mass388.12
IUPAC Name(2-sulfanylidene-1-pyridinyl) 5-acridin-9-ylpentanoate
SMILESO=C(CCCCc1c2ccccc2nc2ccccc12)On1ccccc1=S
InChIInChI=1S/C23H20N2O2S/c26-23(27-25-16-8-7-14-22(25)28)15-6-3-9-17-18-10-1-4-12-20(18)24-21-13-5-2-11-19(17)21/h1-2,4-5,7-8,10-14,16H,3,6,9,15H2
InChIKeyISLCYQYJNDOMKD-UHFFFAOYSA-N
XLogP5.29
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.49
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-O-(2-oxo-1-pyridinyl) 7-O-(2-sulfanylidene-1-pyridinyl) heptanedioate
CID 129117687
1-O-(2-oxo-1-pyridinyl) 5-O-(2-sulfanylidene-1-pyridinyl) pentanedioate
CID 129117690
11-acridin-9-ylundecanoic acid
CID 10737446
(2-sulfanylidene-1-pyridinyl) 5-(tert-butyldisulfanyl)pentanoate
CID 10336832
9-(8-acridin-9-yloctyl)acridine
CID 10504492
9-(4-methoxybutyl)acridine
CID 54573696
(2-sulfanylidene-1-pyridinyl) (3E)-5-methylhexa-3,5-dienoate
CID 102356414
9-butylacridine
CID 606127
2-acridin-9-ylacetic acid
CID 15525099
methyl 4-[3-acridin-9-ylpropyl(methyl)amino]-4-iminobutanoate
CID 158541656
9-[11-[4-[1-(11-acridin-9-ylundecyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]undecyl]acridine dibromide
CID 11343641
7-(3-benzo[c]acridin-7-ylpropyl)benzo[c]acridine
CID 135144346

Frequently Asked Questions

What is the IUPAC name of (2-sulfanylidene-1-pyridinyl) 5-acridin-9-ylpentanoate?
The IUPAC name of (2-sulfanylidene-1-pyridinyl) 5-acridin-9-ylpentanoate (CID 10045812) is (2-sulfanylidene-1-pyridinyl) 5-acridin-9-ylpentanoate.
What is the SMILES notation for (2-sulfanylidene-1-pyridinyl) 5-acridin-9-ylpentanoate?
The canonical SMILES for (2-sulfanylidene-1-pyridinyl) 5-acridin-9-ylpentanoate is O=C(CCCCc1c2ccccc2nc2ccccc12)On1ccccc1=S.
What is the InChIKey of (2-sulfanylidene-1-pyridinyl) 5-acridin-9-ylpentanoate?
The InChIKey is ISLCYQYJNDOMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O2S/c26-23(27-25-16-8-7-14-22(25)28)15-6-3-9-17-18-10-1-4-12-20(18)24-21-13-5-2-11-19(17)21/h1-2,4-5,7-8,10-14,16H,3,6,9,15H2.
What are the key properties of (2-sulfanylidene-1-pyridinyl) 5-acridin-9-ylpentanoate?
(2-sulfanylidene-1-pyridinyl) 5-acridin-9-ylpentanoate has a molecular weight of 388.49 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-sulfanylidene-1-pyridinyl) 5-acridin-9-ylpentanoate is sourced from PubChem (CID 10045812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).