6-amino-8-(4-ethoxyphenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile

C20H18N4OS — CID 3362502

IUPAC6-amino-8-(4-ethoxyphenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile
SMILESCCOc1ccc(C2C3CSCC=C3C(C#N)=C(N)C2(C#N)C#N)cc1
InChIInChI=1S/C20H18N4OS/c1-2-25-14-5-3-13(4-6-14)18-17-10-26-8-7-15(17)16(9-21)19(24)20(18,11-22)12-23/h3-7,17-18H,2,8,10,24H2,1H3
InChIKeySLRJTTUWNNQLAX-UHFFFAOYSA-N
MW362.46 g/mol
LogP3.24
Rot. Bonds3

About 6-amino-8-(4-ethoxyphenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile

6-amino-8-(4-ethoxyphenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile (PubChem CID 3362502) has the molecular formula C20H18N4OS and a molecular weight of 362.46 g/mol. Its IUPAC name is 6-amino-8-(4-ethoxyphenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile.

Molecular Properties

Compound Name6-amino-8-(4-ethoxyphenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile
PubChem CID3362502
Molecular FormulaC20H18N4OS
Molecular Weight362.46 g/mol
Exact Mass362.12
IUPAC Name6-amino-8-(4-ethoxyphenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile
SMILESCCOc1ccc(C2C3CSCC=C3C(C#N)=C(N)C2(C#N)C#N)cc1
InChIInChI=1S/C20H18N4OS/c1-2-25-14-5-3-13(4-6-14)18-17-10-26-8-7-15(17)16(9-21)19(24)20(18,11-22)12-23/h3-7,17-18H,2,8,10,24H2,1H3
InChIKeySLRJTTUWNNQLAX-UHFFFAOYSA-N
XLogP3.24
TPSA106.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 53.24
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 6-amino-8-(4-ethoxyphenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile?
The IUPAC name of 6-amino-8-(4-ethoxyphenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile (CID 3362502) is 6-amino-8-(4-ethoxyphenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile.
What is the SMILES notation for 6-amino-8-(4-ethoxyphenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile?
The canonical SMILES for 6-amino-8-(4-ethoxyphenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile is CCOc1ccc(C2C3CSCC=C3C(C#N)=C(N)C2(C#N)C#N)cc1.
What is the InChIKey of 6-amino-8-(4-ethoxyphenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile?
The InChIKey is SLRJTTUWNNQLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4OS/c1-2-25-14-5-3-13(4-6-14)18-17-10-26-8-7-15(17)16(9-21)19(24)20(18,11-22)12-23/h3-7,17-18H,2,8,10,24H2,1H3.
What are the key properties of 6-amino-8-(4-ethoxyphenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile?
6-amino-8-(4-ethoxyphenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile has a molecular weight of 362.46 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-8-(4-ethoxyphenyl)-1,3,8,8a-tetrahydroisothiochromene-5,7,7-tricarbonitrile is sourced from PubChem (CID 3362502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).