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

C18H22N4OS2 — CID 658817

IUPAC6-(2-cyanoethylsulfanyl)-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC1(C)Cc2c(C#N)c(SCCC#N)nc(N3CCOCC3)c2CS1
InChIInChI=1S/C18H22N4OS2/c1-18(2)10-13-14(11-20)17(24-9-3-4-19)21-16(15(13)12-25-18)22-5-7-23-8-6-22/h3,5-10,12H2,1-2H3
InChIKeyXKFVOUNUBDEVFY-UHFFFAOYSA-N
MW374.54 g/mol
LogP3.36
Rot. Bonds4

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

6-(2-cyanoethylsulfanyl)-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 658817) has the molecular formula C18H22N4OS2 and a molecular weight of 374.54 g/mol. Its IUPAC name is 6-(2-cyanoethylsulfanyl)-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name6-(2-cyanoethylsulfanyl)-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID658817
Molecular FormulaC18H22N4OS2
Molecular Weight374.54 g/mol
Exact Mass374.12
IUPAC Name6-(2-cyanoethylsulfanyl)-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC1(C)Cc2c(C#N)c(SCCC#N)nc(N3CCOCC3)c2CS1
InChIInChI=1S/C18H22N4OS2/c1-18(2)10-13-14(11-20)17(24-9-3-4-19)21-16(15(13)12-25-18)22-5-7-23-8-6-22/h3,5-10,12H2,1-2H3
InChIKeyXKFVOUNUBDEVFY-UHFFFAOYSA-N
XLogP3.36
TPSA72.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.54
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

(4-Cyano-1-morpholin-4-yl-5,6,7,8-tetrahydro-isoquinolin-3-ylsulfanyl)-acetic acid
CID 3744304
1H-Thiopyrano[3,4-c]pyridine-5-carbonitrile, 3,4-dihydro-6-isopropylthio-8-morpholino-3,3-dimethyl-
CID 629376
1H-Thiopyrano[3,4-c]pyridine-5-carbonitrile, 6-isobutylsulfanyl-3,3-dimethyl-8-morpholin-4-yl-3,4-dihydro-
CID 633186
3,3-Dimethyl-6-(3-methylbutylsulfanyl)-8-morpholin-4-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
CID 1051635
7-Methyl-1-(morpholin-4-yl)-3-(piperidin-1-yl)-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile
CID 657712
6,6,7-Trimethyl-1-(4-morpholinyl)-3-(phenylmethylthio)-5,8-dihydro-2,7-naphthyridine-4-carbonitrile
CID 658010
3,3-dimethyl-8-(morpholin-4-yl)-6-(pentylsulfanyl)-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
CID 658089
Ethyl 2-[(4-cyano-6,6,7-trimethyl-1-morpholin-4-yl-5,8-dihydro-2,7-naphthyridin-3-yl)sulfanyl]acetate
CID 658586
3-Ethylsulfanyl-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 708947
3,3-Dimethyl-8-morpholin-4-yl-6-propylsulfanyl-3,4-dihydro-1H-thiopyrano[3,4-c]pyridine-5-carbonitrile
CID 3800837
Methyl 2-[(4-cyano-1-morpholin-4-yl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetate
CID 913088
6,6,7-Trimethyl-1-morpholin-4-yl-3-prop-2-enylsulfanyl-5,8-dihydro-2,7-naphthyridine-4-carbonitrile
CID 2893707

Frequently Asked Questions

What is the IUPAC name of 6-(2-cyanoethylsulfanyl)-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 6-(2-cyanoethylsulfanyl)-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile (CID 658817) is 6-(2-cyanoethylsulfanyl)-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 6-(2-cyanoethylsulfanyl)-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 6-(2-cyanoethylsulfanyl)-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile is CC1(C)Cc2c(C#N)c(SCCC#N)nc(N3CCOCC3)c2CS1.
What is the InChIKey of 6-(2-cyanoethylsulfanyl)-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is XKFVOUNUBDEVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS2/c1-18(2)10-13-14(11-20)17(24-9-3-4-19)21-16(15(13)12-25-18)22-5-7-23-8-6-22/h3,5-10,12H2,1-2H3.
What are the key properties of 6-(2-cyanoethylsulfanyl)-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile?
6-(2-cyanoethylsulfanyl)-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 374.54 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyanoethylsulfanyl)-3,3-dimethyl-8-morpholin-4-yl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 658817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).