(8S,8aS)-6-amino-8-thiophen-3-yl-1,3,8,8a-tetrahydroisochromene-5,7,7-tricarbonitrile

C16H12N4OS — CID 92846522

IUPAC(8S,8aS)-6-amino-8-thiophen-3-yl-1,3,8,8a-tetrahydroisochromene-5,7,7-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)[C@@H](c2ccsc2)[C@@H]2COCC=C12
InChIInChI=1S/C16H12N4OS/c17-5-12-11-1-3-21-6-13(11)14(10-2-4-22-7-10)16(8-18,9-19)15(12)20/h1-2,4,7,13-14H,3,6,20H2/t13-,14+/m1/s1
InChIKeyDKODWWWXNVZULB-KGLIPLIRSA-N
MW308.37 g/mol
LogP2.19
Rot. Bonds1

About (8S,8aS)-6-amino-8-thiophen-3-yl-1,3,8,8a-tetrahydroisochromene-5,7,7-tricarbonitrile

(8S,8aS)-6-amino-8-thiophen-3-yl-1,3,8,8a-tetrahydroisochromene-5,7,7-tricarbonitrile (PubChem CID 92846522) has the molecular formula C16H12N4OS and a molecular weight of 308.37 g/mol. Its IUPAC name is (8S,8aS)-6-amino-8-thiophen-3-yl-1,3,8,8a-tetrahydroisochromene-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name(8S,8aS)-6-amino-8-thiophen-3-yl-1,3,8,8a-tetrahydroisochromene-5,7,7-tricarbonitrile
PubChem CID92846522
Molecular FormulaC16H12N4OS
Molecular Weight308.37 g/mol
Exact Mass308.07
IUPAC Name(8S,8aS)-6-amino-8-thiophen-3-yl-1,3,8,8a-tetrahydroisochromene-5,7,7-tricarbonitrile
SMILESN#CC1=C(N)C(C#N)(C#N)[C@@H](c2ccsc2)[C@@H]2COCC=C12
InChIInChI=1S/C16H12N4OS/c17-5-12-11-1-3-21-6-13(11)14(10-2-4-22-7-10)16(8-18,9-19)15(12)20/h1-2,4,7,13-14H,3,6,20H2/t13-,14+/m1/s1
InChIKeyDKODWWWXNVZULB-KGLIPLIRSA-N
XLogP2.19
TPSA106.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.19
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,8aS)-6-amino-8-thiophen-3-yl-1,3,8,8a-tetrahydroisochromene-5,7,7-tricarbonitrile?
The IUPAC name of (8S,8aS)-6-amino-8-thiophen-3-yl-1,3,8,8a-tetrahydroisochromene-5,7,7-tricarbonitrile (CID 92846522) is (8S,8aS)-6-amino-8-thiophen-3-yl-1,3,8,8a-tetrahydroisochromene-5,7,7-tricarbonitrile.
What is the SMILES notation for (8S,8aS)-6-amino-8-thiophen-3-yl-1,3,8,8a-tetrahydroisochromene-5,7,7-tricarbonitrile?
The canonical SMILES for (8S,8aS)-6-amino-8-thiophen-3-yl-1,3,8,8a-tetrahydroisochromene-5,7,7-tricarbonitrile is N#CC1=C(N)C(C#N)(C#N)[C@@H](c2ccsc2)[C@@H]2COCC=C12.
What is the InChIKey of (8S,8aS)-6-amino-8-thiophen-3-yl-1,3,8,8a-tetrahydroisochromene-5,7,7-tricarbonitrile?
The InChIKey is DKODWWWXNVZULB-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H12N4OS/c17-5-12-11-1-3-21-6-13(11)14(10-2-4-22-7-10)16(8-18,9-19)15(12)20/h1-2,4,7,13-14H,3,6,20H2/t13-,14+/m1/s1.
What are the key properties of (8S,8aS)-6-amino-8-thiophen-3-yl-1,3,8,8a-tetrahydroisochromene-5,7,7-tricarbonitrile?
(8S,8aS)-6-amino-8-thiophen-3-yl-1,3,8,8a-tetrahydroisochromene-5,7,7-tricarbonitrile has a molecular weight of 308.37 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,8aS)-6-amino-8-thiophen-3-yl-1,3,8,8a-tetrahydroisochromene-5,7,7-tricarbonitrile is sourced from PubChem (CID 92846522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).