(8S,8aR)-6-amino-8-pyridin-4-yl-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile

C17H13N5S — CID 5299979

IUPAC(8S,8aR)-6-amino-8-pyridin-4-yl-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)[C@H](c2ccncc2)[C@H]2CSCC=C12
InChIInChI=1S/C17H13N5S/c18-7-13-12-3-6-23-8-14(12)15(11-1-4-22-5-2-11)17(9-19,10-20)16(13)21/h1-5,14-15H,6,8,21H2/t14-,15+/m0/s1
InChIKeyIMBBZTCELSDFQZ-LSDHHAIUSA-N
MW319.39 g/mol
LogP2.24
Rot. Bonds1

About (8S,8aR)-6-amino-8-pyridin-4-yl-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile

(8S,8aR)-6-amino-8-pyridin-4-yl-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile (PubChem CID 5299979) has the molecular formula C17H13N5S and a molecular weight of 319.39 g/mol. Its IUPAC name is (8S,8aR)-6-amino-8-pyridin-4-yl-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8S,8aR)-6-amino-8-pyridin-4-yl-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile
PubChem CID5299979
Molecular FormulaC17H13N5S
Molecular Weight319.39 g/mol
Exact Mass319.09
IUPAC Name(8S,8aR)-6-amino-8-pyridin-4-yl-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)[C@H](c2ccncc2)[C@H]2CSCC=C12
InChIInChI=1S/C17H13N5S/c18-7-13-12-3-6-23-8-14(12)15(11-1-4-22-5-2-11)17(9-19,10-20)16(13)21/h1-5,14-15H,6,8,21H2/t14-,15+/m0/s1
InChIKeyIMBBZTCELSDFQZ-LSDHHAIUSA-N
XLogP2.24
TPSA110.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_ene_amine_A(56)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8S,8aR)-6-amino-8-pyridin-4-yl-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile?
The IUPAC name of (8S,8aR)-6-amino-8-pyridin-4-yl-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile (CID 5299979) is (8S,8aR)-6-amino-8-pyridin-4-yl-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile.
What is the SMILES notation for (8S,8aR)-6-amino-8-pyridin-4-yl-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile?
The canonical SMILES for (8S,8aR)-6-amino-8-pyridin-4-yl-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile is N#CC1=C(N)C(C#N)(C#N)[C@H](c2ccncc2)[C@H]2CSCC=C12.
What is the InChIKey of (8S,8aR)-6-amino-8-pyridin-4-yl-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile?
The InChIKey is IMBBZTCELSDFQZ-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H13N5S/c18-7-13-12-3-6-23-8-14(12)15(11-1-4-22-5-2-11)17(9-19,10-20)16(13)21/h1-5,14-15H,6,8,21H2/t14-,15+/m0/s1.
What are the key properties of (8S,8aR)-6-amino-8-pyridin-4-yl-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile?
(8S,8aR)-6-amino-8-pyridin-4-yl-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile has a molecular weight of 319.39 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,8aR)-6-amino-8-pyridin-4-yl-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile is sourced from PubChem (CID 5299979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).