[(3R,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

C29H26Cl2N2OS — CID 26857340

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

[(3R,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (PubChem CID 26857340) has the molecular formula C29H26Cl2N2OS and a molecular weight of 521.51 g/mol. Its IUPAC name is [(3R,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.

Molecular Properties

• Compound Name: [(3R,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
• PubChem CID: 26857340
• Molecular Formula: C29H26Cl2N2OS
• Molecular Weight: 521.51 g/mol
• Exact Mass: 520.11
• IUPAC Name: [(3R,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
• SMILES: O=C(c1cc2c(s1)CCCC2)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@H]2[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C29H26Cl2N2OS/c30-22-12-8-18(9-13-22)16-21-5-3-6-24-27(21)32-33(28(24)19-10-14-23(31)15-11-19)29(34)26-17-20-4-1-2-7-25(20)35-26/h8-17,24,28H,1-7H2/b21-16+/t24-,28+/m1/s1
• InChIKey: PYGAWANYPBBZIJ-YDBBWAEISA-N
• XLogP: 8.37
• TPSA: 32.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.51
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of [(3R,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (CID 26857340) is [(3R,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.

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

The canonical SMILES for [(3R,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is O=C(c1cc2c(s1)CCCC2)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@H]2[C@@H]1c1ccc(Cl)cc1.

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

The InChIKey is PYGAWANYPBBZIJ-YDBBWAEISA-N. The full InChI is InChI=1S/C29H26Cl2N2OS/c30-22-12-8-18(9-13-22)16-21-5-3-6-24-27(21)32-33(28(24)19-10-14-23(31)15-11-19)29(34)26-17-20-4-1-2-7-25(20)35-26/h8-17,24,28H,1-7H2/b21-16+/t24-,28+/m1/s1.

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

[(3R,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone has a molecular weight of 521.51 g/mol, XLogP of 8.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 26857340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).