3,4,5,6-tetradeuterio-2-(1,4,6,7,8,9-hexadeuteriodibenzothiophen-3-yl)-3,4-dihydropyridine

C17H13NS — CID 154587787

IUPAC3,4,5,6-tetradeuterio-2-(1,4,6,7,8,9-hexadeuteriodibenzothiophen-3-yl)-3,4-dihydropyridine
SMILES[2H]C1=C([2H])C([2H])C([2H])C(c2cc([2H])c3c(sc4c([2H])c([2H])c([2H])c([2H])c43)c2[2H])=N1
InChIInChI=1S/C17H13NS/c1-2-7-16-13(5-1)14-9-8-12(11-17(14)19-16)15-6-3-4-10-18-15/h1-2,4-5,7-11H,3,6H2/i1D,2D,3D,4D,5D,6D,7D,9D,10D,11D
InChIKeyMWMPGYMEOVNGAZ-DOECWUFHSA-N
MW273.43 g/mol
LogP5.15
Rot. Bonds1

About 3,4,5,6-tetradeuterio-2-(1,4,6,7,8,9-hexadeuteriodibenzothiophen-3-yl)-3,4-dihydropyridine

3,4,5,6-tetradeuterio-2-(1,4,6,7,8,9-hexadeuteriodibenzothiophen-3-yl)-3,4-dihydropyridine (PubChem CID 154587787) has the molecular formula C17H13NS and a molecular weight of 273.43 g/mol. Its IUPAC name is 3,4,5,6-tetradeuterio-2-(1,4,6,7,8,9-hexadeuteriodibenzothiophen-3-yl)-3,4-dihydropyridine.

Molecular Properties

Compound Name3,4,5,6-tetradeuterio-2-(1,4,6,7,8,9-hexadeuteriodibenzothiophen-3-yl)-3,4-dihydropyridine
PubChem CID154587787
Molecular FormulaC17H13NS
Molecular Weight273.43 g/mol
Exact Mass273.14
IUPAC Name3,4,5,6-tetradeuterio-2-(1,4,6,7,8,9-hexadeuteriodibenzothiophen-3-yl)-3,4-dihydropyridine
SMILES[2H]C1=C([2H])C([2H])C([2H])C(c2cc([2H])c3c(sc4c([2H])c([2H])c([2H])c([2H])c43)c2[2H])=N1
InChIInChI=1S/C17H13NS/c1-2-7-16-13(5-1)14-9-8-12(11-17(14)19-16)15-6-3-4-10-18-15/h1-2,4-5,7-11H,3,6H2/i1D,2D,3D,4D,5D,6D,7D,9D,10D,11D
InChIKeyMWMPGYMEOVNGAZ-DOECWUFHSA-N
XLogP5.15
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.43
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetradeuterio-2-(1,4,6,7,8,9-hexadeuteriodibenzothiophen-3-yl)-3,4-dihydropyridine?
The IUPAC name of 3,4,5,6-tetradeuterio-2-(1,4,6,7,8,9-hexadeuteriodibenzothiophen-3-yl)-3,4-dihydropyridine (CID 154587787) is 3,4,5,6-tetradeuterio-2-(1,4,6,7,8,9-hexadeuteriodibenzothiophen-3-yl)-3,4-dihydropyridine.
What is the SMILES notation for 3,4,5,6-tetradeuterio-2-(1,4,6,7,8,9-hexadeuteriodibenzothiophen-3-yl)-3,4-dihydropyridine?
The canonical SMILES for 3,4,5,6-tetradeuterio-2-(1,4,6,7,8,9-hexadeuteriodibenzothiophen-3-yl)-3,4-dihydropyridine is [2H]C1=C([2H])C([2H])C([2H])C(c2cc([2H])c3c(sc4c([2H])c([2H])c([2H])c([2H])c43)c2[2H])=N1.
What is the InChIKey of 3,4,5,6-tetradeuterio-2-(1,4,6,7,8,9-hexadeuteriodibenzothiophen-3-yl)-3,4-dihydropyridine?
The InChIKey is MWMPGYMEOVNGAZ-DOECWUFHSA-N. The full InChI is InChI=1S/C17H13NS/c1-2-7-16-13(5-1)14-9-8-12(11-17(14)19-16)15-6-3-4-10-18-15/h1-2,4-5,7-11H,3,6H2/i1D,2D,3D,4D,5D,6D,7D,9D,10D,11D.
What are the key properties of 3,4,5,6-tetradeuterio-2-(1,4,6,7,8,9-hexadeuteriodibenzothiophen-3-yl)-3,4-dihydropyridine?
3,4,5,6-tetradeuterio-2-(1,4,6,7,8,9-hexadeuteriodibenzothiophen-3-yl)-3,4-dihydropyridine has a molecular weight of 273.43 g/mol, XLogP of 5.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetradeuterio-2-(1,4,6,7,8,9-hexadeuteriodibenzothiophen-3-yl)-3,4-dihydropyridine is sourced from PubChem (CID 154587787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).