6-chloro-N-(3-cyanothiolan-3-yl)pyridine-2-carboxamide

C11H10ClN3OS — CID 62234577

IUPAC6-chloro-N-(3-cyanothiolan-3-yl)pyridine-2-carboxamide
SMILESN#CC1(NC(=O)c2cccc(Cl)n2)CCSC1
InChIInChI=1S/C11H10ClN3OS/c12-9-3-1-2-8(14-9)10(16)15-11(6-13)4-5-17-7-11/h1-3H,4-5,7H2,(H,15,16)
InChIKeyFQBHWFKYAFKTKM-UHFFFAOYSA-N
MW267.74 g/mol
LogP1.86
Rot. Bonds2

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

6-chloro-N-(3-cyanothiolan-3-yl)pyridine-2-carboxamide (PubChem CID 62234577) has the molecular formula C11H10ClN3OS and a molecular weight of 267.74 g/mol. Its IUPAC name is 6-chloro-N-(3-cyanothiolan-3-yl)pyridine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(3-cyanothiolan-3-yl)pyridine-2-carboxamide
PubChem CID62234577
Molecular FormulaC11H10ClN3OS
Molecular Weight267.74 g/mol
Exact Mass267.02
IUPAC Name6-chloro-N-(3-cyanothiolan-3-yl)pyridine-2-carboxamide
SMILESN#CC1(NC(=O)c2cccc(Cl)n2)CCSC1
InChIInChI=1S/C11H10ClN3OS/c12-9-3-1-2-8(14-9)10(16)15-11(6-13)4-5-17-7-11/h1-3H,4-5,7H2,(H,15,16)
InChIKeyFQBHWFKYAFKTKM-UHFFFAOYSA-N
XLogP1.86
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.74
LogP ≤ 51.86
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

2,6-dichloro-N-(3-cyanothiolan-3-yl)pyridine-3-carboxamide
CID 103772029
3-(chloromethyl)-N-(3-cyanothiolan-3-yl)benzamide
CID 43519561
6-chloro-N-[(3-hydroxythiolan-3-yl)methyl]pyridine-2-carboxamide
CID 111596999
2-chloro-N-(3-cyanothiolan-3-yl)-3-nitrobenzamide
CID 115931084
2-bromo-4-chloro-N-(3-cyanothiolan-3-yl)benzamide
CID 103764911
3-bromo-5-chloro-N-(3-cyanothiolan-3-yl)benzamide
CID 103827156
3-bromo-N-(3-cyanothiolan-3-yl)-2-fluorobenzamide
CID 106547570
N-(1-cyanocyclopentyl)-6-methylpyridine-2-carboxamide
CID 60727656
N-(3-cyanothiolan-3-yl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 60512430
N-(1-cyanocyclopropyl)pyridine-2-carboxamide
CID 160579083
6-chloro-N-(1-cyanocyclopentyl)pyridazine-3-carboxamide
CID 114036737
2-(2-chloro-6-fluorophenyl)-N-[(3S)-3-cyanothiolan-3-yl]acetamide
CID 94797656

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(3-cyanothiolan-3-yl)pyridine-2-carboxamide?
The IUPAC name of 6-chloro-N-(3-cyanothiolan-3-yl)pyridine-2-carboxamide (CID 62234577) is 6-chloro-N-(3-cyanothiolan-3-yl)pyridine-2-carboxamide.
What is the SMILES notation for 6-chloro-N-(3-cyanothiolan-3-yl)pyridine-2-carboxamide?
The canonical SMILES for 6-chloro-N-(3-cyanothiolan-3-yl)pyridine-2-carboxamide is N#CC1(NC(=O)c2cccc(Cl)n2)CCSC1.
What is the InChIKey of 6-chloro-N-(3-cyanothiolan-3-yl)pyridine-2-carboxamide?
The InChIKey is FQBHWFKYAFKTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3OS/c12-9-3-1-2-8(14-9)10(16)15-11(6-13)4-5-17-7-11/h1-3H,4-5,7H2,(H,15,16).
What are the key properties of 6-chloro-N-(3-cyanothiolan-3-yl)pyridine-2-carboxamide?
6-chloro-N-(3-cyanothiolan-3-yl)pyridine-2-carboxamide has a molecular weight of 267.74 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(3-cyanothiolan-3-yl)pyridine-2-carboxamide is sourced from PubChem (CID 62234577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).