4-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]butyl 2-(pyridine-3-carbonylamino)acetate

C21H20N2O4S3 — CID 132578450

IUPAC4-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]butyl 2-(pyridine-3-carbonylamino)acetate
SMILESO=C(CNC(=O)c1cccnc1)OCCCCOc1ccc(-c2cc(=S)ss2)cc1
InChIInChI=1S/C21H20N2O4S3/c24-19(14-23-21(25)16-4-3-9-22-13-16)27-11-2-1-10-26-17-7-5-15(6-8-17)18-12-20(28)30-29-18/h3-9,12-13H,1-2,10-11,14H2,(H,23,25)
InChIKeyOOKDQAKUJSAVQW-UHFFFAOYSA-N
MW460.60 g/mol
LogP4.73
Rot. Bonds10

About 4-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]butyl 2-(pyridine-3-carbonylamino)acetate

4-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]butyl 2-(pyridine-3-carbonylamino)acetate (PubChem CID 132578450) has the molecular formula C21H20N2O4S3 and a molecular weight of 460.60 g/mol. Its IUPAC name is 4-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]butyl 2-(pyridine-3-carbonylamino)acetate.

Molecular Properties

Compound Name4-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]butyl 2-(pyridine-3-carbonylamino)acetate
PubChem CID132578450
Molecular FormulaC21H20N2O4S3
Molecular Weight460.60 g/mol
Exact Mass460.06
IUPAC Name4-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]butyl 2-(pyridine-3-carbonylamino)acetate
SMILESO=C(CNC(=O)c1cccnc1)OCCCCOc1ccc(-c2cc(=S)ss2)cc1
InChIInChI=1S/C21H20N2O4S3/c24-19(14-23-21(25)16-4-3-9-22-13-16)27-11-2-1-10-26-17-7-5-15(6-8-17)18-12-20(28)30-29-18/h3-9,12-13H,1-2,10-11,14H2,(H,23,25)
InChIKeyOOKDQAKUJSAVQW-UHFFFAOYSA-N
XLogP4.73
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]acetyl] pyridine-3-carboxylate
CID 146558562
ethyl 6-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]hexanoate
CID 155531720
5-[4-(8-bromooctoxy)phenyl]dithiole-3-thione
CID 141447407
N-phenyl-5-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]pentanamide
CID 46906239
3-(4-fluorophenoxy)propyl 2-benzamidoacetate
CID 7889609
N-[2-(3-chlorophenoxy)ethyl]pyridine-3-carboxamide
CID 113099430
N-[3-[(4-butoxybenzoyl)amino]phenyl]pyridine-3-carboxamide
CID 46547921
8-(3-methoxycarbonylphenoxy)octyl pyridine-3-carboxylate
CID 11531112
3-methylbutan-2-yl 2-(pyridine-3-carbonylamino)acetate
CID 171414103
N-(2-hydrazinyl-2-oxoethyl)pyridine-3-carboxamide
CID 39070404
N-[2-(3,5-difluorophenoxy)ethyl]pyridine-3-carboxamide
CID 110481998
3-phenoxypropyl 2-[(4-tert-butylbenzoyl)amino]acetate
CID 55568498

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]butyl 2-(pyridine-3-carbonylamino)acetate?
The IUPAC name of 4-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]butyl 2-(pyridine-3-carbonylamino)acetate (CID 132578450) is 4-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]butyl 2-(pyridine-3-carbonylamino)acetate.
What is the SMILES notation for 4-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]butyl 2-(pyridine-3-carbonylamino)acetate?
The canonical SMILES for 4-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]butyl 2-(pyridine-3-carbonylamino)acetate is O=C(CNC(=O)c1cccnc1)OCCCCOc1ccc(-c2cc(=S)ss2)cc1.
What is the InChIKey of 4-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]butyl 2-(pyridine-3-carbonylamino)acetate?
The InChIKey is OOKDQAKUJSAVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S3/c24-19(14-23-21(25)16-4-3-9-22-13-16)27-11-2-1-10-26-17-7-5-15(6-8-17)18-12-20(28)30-29-18/h3-9,12-13H,1-2,10-11,14H2,(H,23,25).
What are the key properties of 4-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]butyl 2-(pyridine-3-carbonylamino)acetate?
4-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]butyl 2-(pyridine-3-carbonylamino)acetate has a molecular weight of 460.60 g/mol, XLogP of 4.73, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]butyl 2-(pyridine-3-carbonylamino)acetate is sourced from PubChem (CID 132578450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).