6-(benzylamino)-8-ethyl-3,3-dimethyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile

C20H23N3S — CID 562165

IUPAC6-(benzylamino)-8-ethyl-3,3-dimethyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile
SMILESCCc1nc(NCc2ccccc2)c(C#N)c2c1CSC(C)(C)C2
InChIInChI=1S/C20H23N3S/c1-4-18-17-13-24-20(2,3)10-15(17)16(11-21)19(23-18)22-12-14-8-6-5-7-9-14/h5-9H,4,10,12-13H2,1-3H3,(H,22,23)
InChIKeyBVFDIQLHFZTCQA-UHFFFAOYSA-N
MW337.49 g/mol
LogP4.70
Rot. Bonds4

About 6-(benzylamino)-8-ethyl-3,3-dimethyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile

6-(benzylamino)-8-ethyl-3,3-dimethyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 562165) has the molecular formula C20H23N3S and a molecular weight of 337.49 g/mol. Its IUPAC name is 6-(benzylamino)-8-ethyl-3,3-dimethyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name6-(benzylamino)-8-ethyl-3,3-dimethyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID562165
Molecular FormulaC20H23N3S
Molecular Weight337.49 g/mol
Exact Mass337.16
IUPAC Name6-(benzylamino)-8-ethyl-3,3-dimethyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile
SMILESCCc1nc(NCc2ccccc2)c(C#N)c2c1CSC(C)(C)C2
InChIInChI=1S/C20H23N3S/c1-4-18-17-13-24-20(2,3)10-15(17)16(11-21)19(23-18)22-12-14-8-6-5-7-9-14/h5-9H,4,10,12-13H2,1-3H3,(H,22,23)
InChIKeyBVFDIQLHFZTCQA-UHFFFAOYSA-N
XLogP4.70
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-(benzylamino)-8-ethyl-3,3-dimethyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(benzylamino)-8-ethyl-3,3-dimethyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 6-(benzylamino)-8-ethyl-3,3-dimethyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile (CID 562165) is 6-(benzylamino)-8-ethyl-3,3-dimethyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 6-(benzylamino)-8-ethyl-3,3-dimethyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 6-(benzylamino)-8-ethyl-3,3-dimethyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile is CCc1nc(NCc2ccccc2)c(C#N)c2c1CSC(C)(C)C2.
What is the InChIKey of 6-(benzylamino)-8-ethyl-3,3-dimethyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is BVFDIQLHFZTCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3S/c1-4-18-17-13-24-20(2,3)10-15(17)16(11-21)19(23-18)22-12-14-8-6-5-7-9-14/h5-9H,4,10,12-13H2,1-3H3,(H,22,23).
What are the key properties of 6-(benzylamino)-8-ethyl-3,3-dimethyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile?
6-(benzylamino)-8-ethyl-3,3-dimethyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 337.49 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzylamino)-8-ethyl-3,3-dimethyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 562165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).