3,3-dimethyl-6-(2-methylpropylsulfanyl)-8-morpholin-4-yl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile

C19H27N3OS2 — CID 633186

IUPAC3,3-dimethyl-6-(2-methylpropylsulfanyl)-8-morpholin-4-yl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC(C)CSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)SC2
InChIInChI=1S/C19H27N3OS2/c1-13(2)11-24-18-15(10-20)14-9-19(3,4)25-12-16(14)17(21-18)22-5-7-23-8-6-22/h13H,5-9,11-12H2,1-4H3
InChIKeyDQCNWUFSLNJXPQ-UHFFFAOYSA-N
MW377.58 g/mol
LogP4.11
Rot. Bonds4

About 3,3-dimethyl-6-(2-methylpropylsulfanyl)-8-morpholin-4-yl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile

3,3-dimethyl-6-(2-methylpropylsulfanyl)-8-morpholin-4-yl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 633186) has the molecular formula C19H27N3OS2 and a molecular weight of 377.58 g/mol. Its IUPAC name is 3,3-dimethyl-6-(2-methylpropylsulfanyl)-8-morpholin-4-yl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3,3-dimethyl-6-(2-methylpropylsulfanyl)-8-morpholin-4-yl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID633186
Molecular FormulaC19H27N3OS2
Molecular Weight377.58 g/mol
Exact Mass377.16
IUPAC Name3,3-dimethyl-6-(2-methylpropylsulfanyl)-8-morpholin-4-yl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC(C)CSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)SC2
InChIInChI=1S/C19H27N3OS2/c1-13(2)11-24-18-15(10-20)14-9-19(3,4)25-12-16(14)17(21-18)22-5-7-23-8-6-22/h13H,5-9,11-12H2,1-4H3
InChIKeyDQCNWUFSLNJXPQ-UHFFFAOYSA-N
XLogP4.11
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.58
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-6-(2-methylpropylsulfanyl)-8-morpholin-4-yl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 3,3-dimethyl-6-(2-methylpropylsulfanyl)-8-morpholin-4-yl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile (CID 633186) is 3,3-dimethyl-6-(2-methylpropylsulfanyl)-8-morpholin-4-yl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 3,3-dimethyl-6-(2-methylpropylsulfanyl)-8-morpholin-4-yl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 3,3-dimethyl-6-(2-methylpropylsulfanyl)-8-morpholin-4-yl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile is CC(C)CSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)SC2.
What is the InChIKey of 3,3-dimethyl-6-(2-methylpropylsulfanyl)-8-morpholin-4-yl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is DQCNWUFSLNJXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3OS2/c1-13(2)11-24-18-15(10-20)14-9-19(3,4)25-12-16(14)17(21-18)22-5-7-23-8-6-22/h13H,5-9,11-12H2,1-4H3.
What are the key properties of 3,3-dimethyl-6-(2-methylpropylsulfanyl)-8-morpholin-4-yl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile?
3,3-dimethyl-6-(2-methylpropylsulfanyl)-8-morpholin-4-yl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 377.58 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6-(2-methylpropylsulfanyl)-8-morpholin-4-yl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 633186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).