[(7Z)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone

C27H27N3O6S — CID 6383174

About [(7Z)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone

[(7Z)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone (PubChem CID 6383174) has the molecular formula C27H27N3O6S and a molecular weight of 521.60 g/mol. Its IUPAC name is [(7Z)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone.

Molecular Properties

• Compound Name: [(7Z)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
• PubChem CID: 6383174
• Molecular Formula: C27H27N3O6S
• Molecular Weight: 521.60 g/mol
• Exact Mass: 521.16
• IUPAC Name: [(7Z)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
• SMILES: O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1N=C2/C(=C\c3ccco3)CCCC2C1c1ccco1
• InChI: InChI=1S/C27H27N3O6S/c31-27(19-8-10-22(11-9-19)37(32,33)29-12-16-34-17-13-29)30-26(24-7-3-15-36-24)23-6-1-4-20(25(23)28-30)18-21-5-2-14-35-21/h2-3,5,7-11,14-15,18,23,26H,1,4,6,12-13,16-17H2/b20-18-
• InChIKey: YSURYUKCRDFKAR-ZZEZOPTASA-N
• XLogP: 4.33
• TPSA: 105.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.60
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(7Z)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone?

The IUPAC name of [(7Z)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone (CID 6383174) is [(7Z)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone.

What is the SMILES notation for [(7Z)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone?

The canonical SMILES for [(7Z)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone is O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1N=C2/C(=C\c3ccco3)CCCC2C1c1ccco1.

What is the InChIKey of [(7Z)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone?

The InChIKey is YSURYUKCRDFKAR-ZZEZOPTASA-N. The full InChI is InChI=1S/C27H27N3O6S/c31-27(19-8-10-22(11-9-19)37(32,33)29-12-16-34-17-13-29)30-26(24-7-3-15-36-24)23-6-1-4-20(25(23)28-30)18-21-5-2-14-35-21/h2-3,5,7-11,14-15,18,23,26H,1,4,6,12-13,16-17H2/b20-18-.

What are the key properties of [(7Z)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone?

[(7Z)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone has a molecular weight of 521.60 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(7Z)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone is sourced from PubChem (CID 6383174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).