(E)-1-[(3R,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-thiophen-2-ylprop-2-en-1-one

C27H22Cl2N2OS — CID 26857296

About (E)-1-[(3R,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[(3R,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 26857296) has the molecular formula C27H22Cl2N2OS and a molecular weight of 493.46 g/mol. Its IUPAC name is (E)-1-[(3R,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[(3R,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-thiophen-2-ylprop-2-en-1-one
• PubChem CID: 26857296
• Molecular Formula: C27H22Cl2N2OS
• Molecular Weight: 493.46 g/mol
• Exact Mass: 492.08
• IUPAC Name: (E)-1-[(3R,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-thiophen-2-ylprop-2-en-1-one
• SMILES: O=C(/C=C/c1cccs1)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@H]2[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C27H22Cl2N2OS/c28-21-10-6-18(7-11-21)17-20-3-1-5-24-26(20)30-31(25(32)15-14-23-4-2-16-33-23)27(24)19-8-12-22(29)13-9-19/h2,4,6-17,24,27H,1,3,5H2/b15-14+,20-17+/t24-,27+/m1/s1
• InChIKey: YIBDAZBLSVXIOG-FVALRFBTSA-N
• XLogP: 7.89
• TPSA: 32.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.46
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3R,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-thiophen-2-ylprop-2-en-1-one?

The IUPAC name of (E)-1-[(3R,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 26857296) is (E)-1-[(3R,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-thiophen-2-ylprop-2-en-1-one.

What is the SMILES notation for (E)-1-[(3R,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-thiophen-2-ylprop-2-en-1-one?

The canonical SMILES for (E)-1-[(3R,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/c1cccs1)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@H]2[C@@H]1c1ccc(Cl)cc1.

What is the InChIKey of (E)-1-[(3R,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-thiophen-2-ylprop-2-en-1-one?

The InChIKey is YIBDAZBLSVXIOG-FVALRFBTSA-N. The full InChI is InChI=1S/C27H22Cl2N2OS/c28-21-10-6-18(7-11-21)17-20-3-1-5-24-26(20)30-31(25(32)15-14-23-4-2-16-33-23)27(24)19-8-12-22(29)13-9-19/h2,4,6-17,24,27H,1,3,5H2/b15-14+,20-17+/t24-,27+/m1/s1.

What are the key properties of (E)-1-[(3R,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-thiophen-2-ylprop-2-en-1-one?

(E)-1-[(3R,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 493.46 g/mol, XLogP of 7.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(3R,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 26857296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).