4,5-dichloro-N-(1,5-dimethyl-6-oxo-3-pyridinyl)thiolane-2-carboxamide

C12H14Cl2N2O2S — CID 166024317

IUPAC4,5-dichloro-N-(1,5-dimethyl-6-oxo-3-pyridinyl)thiolane-2-carboxamide
SMILESCc1cc(NC(=O)C2CC(Cl)C(Cl)S2)cn(C)c1=O
InChIInChI=1S/C12H14Cl2N2O2S/c1-6-3-7(5-16(2)12(6)18)15-11(17)9-4-8(13)10(14)19-9/h3,5,8-10H,4H2,1-2H3,(H,15,17)
InChIKeyRHASPCZMVKFWDP-UHFFFAOYSA-N
MW321.23 g/mol
LogP2.31
Rot. Bonds2

About 4,5-dichloro-N-(1,5-dimethyl-6-oxo-3-pyridinyl)thiolane-2-carboxamide

4,5-dichloro-N-(1,5-dimethyl-6-oxo-3-pyridinyl)thiolane-2-carboxamide (PubChem CID 166024317) has the molecular formula C12H14Cl2N2O2S and a molecular weight of 321.23 g/mol. Its IUPAC name is 4,5-dichloro-N-(1,5-dimethyl-6-oxo-3-pyridinyl)thiolane-2-carboxamide.

Molecular Properties

Compound Name4,5-dichloro-N-(1,5-dimethyl-6-oxo-3-pyridinyl)thiolane-2-carboxamide
PubChem CID166024317
Molecular FormulaC12H14Cl2N2O2S
Molecular Weight321.23 g/mol
Exact Mass320.02
IUPAC Name4,5-dichloro-N-(1,5-dimethyl-6-oxo-3-pyridinyl)thiolane-2-carboxamide
SMILESCc1cc(NC(=O)C2CC(Cl)C(Cl)S2)cn(C)c1=O
InChIInChI=1S/C12H14Cl2N2O2S/c1-6-3-7(5-16(2)12(6)18)15-11(17)9-4-8(13)10(14)19-9/h3,5,8-10H,4H2,1-2H3,(H,15,17)
InChIKeyRHASPCZMVKFWDP-UHFFFAOYSA-N
XLogP2.31
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.23
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-N-(1,5-dimethyl-6-oxo-3-pyridinyl)thiolane-2-carboxamide?
The IUPAC name of 4,5-dichloro-N-(1,5-dimethyl-6-oxo-3-pyridinyl)thiolane-2-carboxamide (CID 166024317) is 4,5-dichloro-N-(1,5-dimethyl-6-oxo-3-pyridinyl)thiolane-2-carboxamide.
What is the SMILES notation for 4,5-dichloro-N-(1,5-dimethyl-6-oxo-3-pyridinyl)thiolane-2-carboxamide?
The canonical SMILES for 4,5-dichloro-N-(1,5-dimethyl-6-oxo-3-pyridinyl)thiolane-2-carboxamide is Cc1cc(NC(=O)C2CC(Cl)C(Cl)S2)cn(C)c1=O.
What is the InChIKey of 4,5-dichloro-N-(1,5-dimethyl-6-oxo-3-pyridinyl)thiolane-2-carboxamide?
The InChIKey is RHASPCZMVKFWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O2S/c1-6-3-7(5-16(2)12(6)18)15-11(17)9-4-8(13)10(14)19-9/h3,5,8-10H,4H2,1-2H3,(H,15,17).
What are the key properties of 4,5-dichloro-N-(1,5-dimethyl-6-oxo-3-pyridinyl)thiolane-2-carboxamide?
4,5-dichloro-N-(1,5-dimethyl-6-oxo-3-pyridinyl)thiolane-2-carboxamide has a molecular weight of 321.23 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-N-(1,5-dimethyl-6-oxo-3-pyridinyl)thiolane-2-carboxamide is sourced from PubChem (CID 166024317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).