3,6-dichloro-N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyridine-2-carboxamide

C20H14Cl2N2O3S — CID 60621205

IUPAC3,6-dichloro-N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyridine-2-carboxamide
SMILESO=C(Nc1cc2c(cc1Sc1ccccc1)OCCO2)c1nc(Cl)ccc1Cl
InChIInChI=1S/C20H14Cl2N2O3S/c21-13-6-7-18(22)24-19(13)20(25)23-14-10-15-16(27-9-8-26-15)11-17(14)28-12-4-2-1-3-5-12/h1-7,10-11H,8-9H2,(H,23,25)
InChIKeyMEGYTKYWPOLFEH-UHFFFAOYSA-N
MW433.32 g/mol
LogP5.56
Rot. Bonds4

About 3,6-dichloro-N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyridine-2-carboxamide

3,6-dichloro-N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyridine-2-carboxamide (PubChem CID 60621205) has the molecular formula C20H14Cl2N2O3S and a molecular weight of 433.32 g/mol. Its IUPAC name is 3,6-dichloro-N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyridine-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyridine-2-carboxamide
PubChem CID60621205
Molecular FormulaC20H14Cl2N2O3S
Molecular Weight433.32 g/mol
Exact Mass432.01
IUPAC Name3,6-dichloro-N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyridine-2-carboxamide
SMILESO=C(Nc1cc2c(cc1Sc1ccccc1)OCCO2)c1nc(Cl)ccc1Cl
InChIInChI=1S/C20H14Cl2N2O3S/c21-13-6-7-18(22)24-19(13)20(25)23-14-10-15-16(27-9-8-26-15)11-17(14)28-12-4-2-1-3-5-12/h1-7,10-11H,8-9H2,(H,23,25)
InChIKeyMEGYTKYWPOLFEH-UHFFFAOYSA-N
XLogP5.56
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.32
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyridine-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyridine-2-carboxamide (CID 60621205) is 3,6-dichloro-N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyridine-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyridine-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyridine-2-carboxamide is O=C(Nc1cc2c(cc1Sc1ccccc1)OCCO2)c1nc(Cl)ccc1Cl.
What is the InChIKey of 3,6-dichloro-N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyridine-2-carboxamide?
The InChIKey is MEGYTKYWPOLFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N2O3S/c21-13-6-7-18(22)24-19(13)20(25)23-14-10-15-16(27-9-8-26-15)11-17(14)28-12-4-2-1-3-5-12/h1-7,10-11H,8-9H2,(H,23,25).
What are the key properties of 3,6-dichloro-N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyridine-2-carboxamide?
3,6-dichloro-N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyridine-2-carboxamide has a molecular weight of 433.32 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-(6-phenylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)pyridine-2-carboxamide is sourced from PubChem (CID 60621205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).