3,6-dichloro-N-[(4,5-dimethylthiophen-2-yl)methyl]pyridine-2-carboxamide

C13H12Cl2N2OS — CID 65243704

IUPAC3,6-dichloro-N-[(4,5-dimethylthiophen-2-yl)methyl]pyridine-2-carboxamide
SMILESCc1cc(CNC(=O)c2nc(Cl)ccc2Cl)sc1C
InChIInChI=1S/C13H12Cl2N2OS/c1-7-5-9(19-8(7)2)6-16-13(18)12-10(14)3-4-11(15)17-12/h3-5H,6H2,1-2H3,(H,16,18)
InChIKeyALTPYHAGDALLEA-UHFFFAOYSA-N
MW315.23 g/mol
LogP4.00
Rot. Bonds3

About 3,6-dichloro-N-[(4,5-dimethylthiophen-2-yl)methyl]pyridine-2-carboxamide

3,6-dichloro-N-[(4,5-dimethylthiophen-2-yl)methyl]pyridine-2-carboxamide (PubChem CID 65243704) has the molecular formula C13H12Cl2N2OS and a molecular weight of 315.23 g/mol. Its IUPAC name is 3,6-dichloro-N-[(4,5-dimethylthiophen-2-yl)methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-[(4,5-dimethylthiophen-2-yl)methyl]pyridine-2-carboxamide
PubChem CID65243704
Molecular FormulaC13H12Cl2N2OS
Molecular Weight315.23 g/mol
Exact Mass314.00
IUPAC Name3,6-dichloro-N-[(4,5-dimethylthiophen-2-yl)methyl]pyridine-2-carboxamide
SMILESCc1cc(CNC(=O)c2nc(Cl)ccc2Cl)sc1C
InChIInChI=1S/C13H12Cl2N2OS/c1-7-5-9(19-8(7)2)6-16-13(18)12-10(14)3-4-11(15)17-12/h3-5H,6H2,1-2H3,(H,16,18)
InChIKeyALTPYHAGDALLEA-UHFFFAOYSA-N
XLogP4.00
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[(4,5-dimethylthiophen-2-yl)methyl]pyridine-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-[(4,5-dimethylthiophen-2-yl)methyl]pyridine-2-carboxamide (CID 65243704) is 3,6-dichloro-N-[(4,5-dimethylthiophen-2-yl)methyl]pyridine-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-[(4,5-dimethylthiophen-2-yl)methyl]pyridine-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-[(4,5-dimethylthiophen-2-yl)methyl]pyridine-2-carboxamide is Cc1cc(CNC(=O)c2nc(Cl)ccc2Cl)sc1C.
What is the InChIKey of 3,6-dichloro-N-[(4,5-dimethylthiophen-2-yl)methyl]pyridine-2-carboxamide?
The InChIKey is ALTPYHAGDALLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2OS/c1-7-5-9(19-8(7)2)6-16-13(18)12-10(14)3-4-11(15)17-12/h3-5H,6H2,1-2H3,(H,16,18).
What are the key properties of 3,6-dichloro-N-[(4,5-dimethylthiophen-2-yl)methyl]pyridine-2-carboxamide?
3,6-dichloro-N-[(4,5-dimethylthiophen-2-yl)methyl]pyridine-2-carboxamide has a molecular weight of 315.23 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-[(4,5-dimethylthiophen-2-yl)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 65243704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).