3,3-dimethyl-8-morpholin-4-yl-6-propan-2-ylsulfanyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile

C18H25N3OS2 — CID 629376

IUPAC3,3-dimethyl-8-morpholin-4-yl-6-propan-2-ylsulfanyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC(C)Sc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)SC2
InChIInChI=1S/C18H25N3OS2/c1-12(2)24-17-14(10-19)13-9-18(3,4)23-11-15(13)16(20-17)21-5-7-22-8-6-21/h12H,5-9,11H2,1-4H3
InChIKeyQKGLFPVXENPUSF-UHFFFAOYSA-N
MW363.55 g/mol
LogP3.86
Rot. Bonds3

About 3,3-dimethyl-8-morpholin-4-yl-6-propan-2-ylsulfanyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile

3,3-dimethyl-8-morpholin-4-yl-6-propan-2-ylsulfanyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 629376) has the molecular formula C18H25N3OS2 and a molecular weight of 363.55 g/mol. Its IUPAC name is 3,3-dimethyl-8-morpholin-4-yl-6-propan-2-ylsulfanyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name3,3-dimethyl-8-morpholin-4-yl-6-propan-2-ylsulfanyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID629376
Molecular FormulaC18H25N3OS2
Molecular Weight363.55 g/mol
Exact Mass363.14
IUPAC Name3,3-dimethyl-8-morpholin-4-yl-6-propan-2-ylsulfanyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC(C)Sc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)SC2
InChIInChI=1S/C18H25N3OS2/c1-12(2)24-17-14(10-19)13-9-18(3,4)23-11-15(13)16(20-17)21-5-7-22-8-6-21/h12H,5-9,11H2,1-4H3
InChIKeyQKGLFPVXENPUSF-UHFFFAOYSA-N
XLogP3.86
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.55
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-8-morpholin-4-yl-6-propan-2-ylsulfanyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 3,3-dimethyl-8-morpholin-4-yl-6-propan-2-ylsulfanyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile (CID 629376) is 3,3-dimethyl-8-morpholin-4-yl-6-propan-2-ylsulfanyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 3,3-dimethyl-8-morpholin-4-yl-6-propan-2-ylsulfanyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 3,3-dimethyl-8-morpholin-4-yl-6-propan-2-ylsulfanyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile is CC(C)Sc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)SC2.
What is the InChIKey of 3,3-dimethyl-8-morpholin-4-yl-6-propan-2-ylsulfanyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is QKGLFPVXENPUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS2/c1-12(2)24-17-14(10-19)13-9-18(3,4)23-11-15(13)16(20-17)21-5-7-22-8-6-21/h12H,5-9,11H2,1-4H3.
What are the key properties of 3,3-dimethyl-8-morpholin-4-yl-6-propan-2-ylsulfanyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile?
3,3-dimethyl-8-morpholin-4-yl-6-propan-2-ylsulfanyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 363.55 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-8-morpholin-4-yl-6-propan-2-ylsulfanyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 629376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).