(8E)-2-amino-4-thiophen-3-yl-8-(thiophen-3-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile

C19H16N2OS2 — CID 5285234

About (8E)-2-amino-4-thiophen-3-yl-8-(thiophen-3-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile

(8E)-2-amino-4-thiophen-3-yl-8-(thiophen-3-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile (PubChem CID 5285234) has the molecular formula C19H16N2OS2 and a molecular weight of 352.48 g/mol. Its IUPAC name is (8E)-2-amino-4-thiophen-3-yl-8-(thiophen-3-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile.

Molecular Properties

• Compound Name: (8E)-2-amino-4-thiophen-3-yl-8-(thiophen-3-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile
• PubChem CID: 5285234
• Molecular Formula: C19H16N2OS2
• Molecular Weight: 352.48 g/mol
• Exact Mass: 352.07
• IUPAC Name: (8E)-2-amino-4-thiophen-3-yl-8-(thiophen-3-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile
• SMILES: N#CC1=C(N)OC2=C(CCC/C2=C\c2ccsc2)C1c1ccsc1
• InChI: InChI=1S/C19H16N2OS2/c20-9-16-17(14-5-7-24-11-14)15-3-1-2-13(18(15)22-19(16)21)8-12-4-6-23-10-12/h4-8,10-11,17H,1-3,21H2/b13-8+
• InChIKey: KRRIHIXTTXDORR-MDWZMJQESA-N
• XLogP: 5.14
• TPSA: 59.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	352.48
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dhp_amino_CN_A(13)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8E)-2-amino-4-thiophen-3-yl-8-(thiophen-3-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile?

The IUPAC name of (8E)-2-amino-4-thiophen-3-yl-8-(thiophen-3-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile (CID 5285234) is (8E)-2-amino-4-thiophen-3-yl-8-(thiophen-3-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile.

What is the SMILES notation for (8E)-2-amino-4-thiophen-3-yl-8-(thiophen-3-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile?

The canonical SMILES for (8E)-2-amino-4-thiophen-3-yl-8-(thiophen-3-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile is N#CC1=C(N)OC2=C(CCC/C2=C\c2ccsc2)C1c1ccsc1.

What is the InChIKey of (8E)-2-amino-4-thiophen-3-yl-8-(thiophen-3-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile?

The InChIKey is KRRIHIXTTXDORR-MDWZMJQESA-N. The full InChI is InChI=1S/C19H16N2OS2/c20-9-16-17(14-5-7-24-11-14)15-3-1-2-13(18(15)22-19(16)21)8-12-4-6-23-10-12/h4-8,10-11,17H,1-3,21H2/b13-8+.

What are the key properties of (8E)-2-amino-4-thiophen-3-yl-8-(thiophen-3-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile?

(8E)-2-amino-4-thiophen-3-yl-8-(thiophen-3-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile has a molecular weight of 352.48 g/mol, XLogP of 5.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (8E)-2-amino-4-thiophen-3-yl-8-(thiophen-3-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 5285234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).