(3S)-6-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile

C17H14BrN3O3S — CID 40939319

IUPAC(3S)-6-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile
SMILESCC1(C)C(C#N)=C(SCc2cc3c(cc2Br)OCO3)NC(=O)[C@@H]1C#N
InChIInChI=1S/C17H14BrN3O3S/c1-17(2)10(5-19)15(22)21-16(11(17)6-20)25-7-9-3-13-14(4-12(9)18)24-8-23-13/h3-4,10H,7-8H2,1-2H3,(H,21,22)/t10-/m0/s1
InChIKeyMTDGDLQBMAOLFC-JTQLQIEISA-N
MW420.29 g/mol
LogP3.44
Rot. Bonds3

About (3S)-6-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile

(3S)-6-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile (PubChem CID 40939319) has the molecular formula C17H14BrN3O3S and a molecular weight of 420.29 g/mol. Its IUPAC name is (3S)-6-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name(3S)-6-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile
PubChem CID40939319
Molecular FormulaC17H14BrN3O3S
Molecular Weight420.29 g/mol
Exact Mass418.99
IUPAC Name(3S)-6-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile
SMILESCC1(C)C(C#N)=C(SCc2cc3c(cc2Br)OCO3)NC(=O)[C@@H]1C#N
InChIInChI=1S/C17H14BrN3O3S/c1-17(2)10(5-19)15(22)21-16(11(17)6-20)25-7-9-3-13-14(4-12(9)18)24-8-23-13/h3-4,10H,7-8H2,1-2H3,(H,21,22)/t10-/m0/s1
InChIKeyMTDGDLQBMAOLFC-JTQLQIEISA-N
XLogP3.44
TPSA95.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.29
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-6-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile?
The IUPAC name of (3S)-6-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile (CID 40939319) is (3S)-6-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile.
What is the SMILES notation for (3S)-6-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile?
The canonical SMILES for (3S)-6-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile is CC1(C)C(C#N)=C(SCc2cc3c(cc2Br)OCO3)NC(=O)[C@@H]1C#N.
What is the InChIKey of (3S)-6-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile?
The InChIKey is MTDGDLQBMAOLFC-JTQLQIEISA-N. The full InChI is InChI=1S/C17H14BrN3O3S/c1-17(2)10(5-19)15(22)21-16(11(17)6-20)25-7-9-3-13-14(4-12(9)18)24-8-23-13/h3-4,10H,7-8H2,1-2H3,(H,21,22)/t10-/m0/s1.
What are the key properties of (3S)-6-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile?
(3S)-6-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile has a molecular weight of 420.29 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-4,4-dimethyl-2-oxo-1,3-dihydropyridine-3,5-dicarbonitrile is sourced from PubChem (CID 40939319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).