2,6-dichloro-N-(3-cyanothiolan-3-yl)pyridine-3-carboxamide

C11H9Cl2N3OS — CID 103772029

IUPAC2,6-dichloro-N-(3-cyanothiolan-3-yl)pyridine-3-carboxamide
SMILESN#CC1(NC(=O)c2ccc(Cl)nc2Cl)CCSC1
InChIInChI=1S/C11H9Cl2N3OS/c12-8-2-1-7(9(13)15-8)10(17)16-11(5-14)3-4-18-6-11/h1-2H,3-4,6H2,(H,16,17)
InChIKeyZZQLNIFAJGWWMU-UHFFFAOYSA-N
MW302.19 g/mol
LogP2.52
Rot. Bonds2

About 2,6-dichloro-N-(3-cyanothiolan-3-yl)pyridine-3-carboxamide

2,6-dichloro-N-(3-cyanothiolan-3-yl)pyridine-3-carboxamide (PubChem CID 103772029) has the molecular formula C11H9Cl2N3OS and a molecular weight of 302.19 g/mol. Its IUPAC name is 2,6-dichloro-N-(3-cyanothiolan-3-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2,6-dichloro-N-(3-cyanothiolan-3-yl)pyridine-3-carboxamide
PubChem CID103772029
Molecular FormulaC11H9Cl2N3OS
Molecular Weight302.19 g/mol
Exact Mass300.98
IUPAC Name2,6-dichloro-N-(3-cyanothiolan-3-yl)pyridine-3-carboxamide
SMILESN#CC1(NC(=O)c2ccc(Cl)nc2Cl)CCSC1
InChIInChI=1S/C11H9Cl2N3OS/c12-8-2-1-7(9(13)15-8)10(17)16-11(5-14)3-4-18-6-11/h1-2H,3-4,6H2,(H,16,17)
InChIKeyZZQLNIFAJGWWMU-UHFFFAOYSA-N
XLogP2.52
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-chloro-N-(3-cyanothiolan-3-yl)benzamide
CID 103764911
N-(3-cyanothiolan-3-yl)-2-fluoro-4-methylbenzamide
CID 79788302
2-chloro-N-(3-cyanothiolan-3-yl)-3-nitrobenzamide
CID 115931084
2-bromo-N-(3-cyanothiolan-3-yl)-5-fluorobenzamide
CID 54877568
3-bromo-5-chloro-N-(3-cyanothiolan-3-yl)benzamide
CID 103827156
3-bromo-N-(3-cyanothiolan-3-yl)-2-fluorobenzamide
CID 106547570
2,6-dichloro-N-[1-(hydroxymethyl)cyclopropyl]pyridine-3-carboxamide
CID 106994379
3-(chloromethyl)-N-(3-cyanothiolan-3-yl)benzamide
CID 43519561
N-(3-cyanothiolan-3-yl)-2-methyl-3-pyridin-2-ylbenzamide
CID 75389234
N-(3-cyanothiolan-3-yl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 60512430
2,6-dichloro-N-(1-ethylcyclobutyl)pyridine-3-carboxamide
CID 103721956
3-bromo-N-[(3R)-3-cyanothiolan-3-yl]-4-methylbenzamide
CID 96522685

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-(3-cyanothiolan-3-yl)pyridine-3-carboxamide?
The IUPAC name of 2,6-dichloro-N-(3-cyanothiolan-3-yl)pyridine-3-carboxamide (CID 103772029) is 2,6-dichloro-N-(3-cyanothiolan-3-yl)pyridine-3-carboxamide.
What is the SMILES notation for 2,6-dichloro-N-(3-cyanothiolan-3-yl)pyridine-3-carboxamide?
The canonical SMILES for 2,6-dichloro-N-(3-cyanothiolan-3-yl)pyridine-3-carboxamide is N#CC1(NC(=O)c2ccc(Cl)nc2Cl)CCSC1.
What is the InChIKey of 2,6-dichloro-N-(3-cyanothiolan-3-yl)pyridine-3-carboxamide?
The InChIKey is ZZQLNIFAJGWWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2N3OS/c12-8-2-1-7(9(13)15-8)10(17)16-11(5-14)3-4-18-6-11/h1-2H,3-4,6H2,(H,16,17).
What are the key properties of 2,6-dichloro-N-(3-cyanothiolan-3-yl)pyridine-3-carboxamide?
2,6-dichloro-N-(3-cyanothiolan-3-yl)pyridine-3-carboxamide has a molecular weight of 302.19 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-(3-cyanothiolan-3-yl)pyridine-3-carboxamide is sourced from PubChem (CID 103772029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).