1-[(3S,3aS,7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone

C24H21FN2O2S2 — CID 26857347

IUPAC1-[(3S,3aS,7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone
SMILESO=C(COc1ccccc1F)N1N=C2/C(=C/c3cccs3)CCC[C@H]2[C@H]1c1cccs1
InChIInChI=1S/C24H21FN2O2S2/c25-19-9-1-2-10-20(19)29-15-22(28)27-24(21-11-5-13-31-21)18-8-3-6-16(23(18)26-27)14-17-7-4-12-30-17/h1-2,4-5,7,9-14,18,24H,3,6,8,15H2/b16-14+/t18-,24+/m1/s1
InChIKeyYHXRHIJYBLKGKK-PABCSEEXSA-N
MW452.58 g/mol
LogP6.15
Rot. Bonds5

About 1-[(3S,3aS,7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone

1-[(3S,3aS,7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone (PubChem CID 26857347) has the molecular formula C24H21FN2O2S2 and a molecular weight of 452.58 g/mol. Its IUPAC name is 1-[(3S,3aS,7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone.

Molecular Properties

Compound Name1-[(3S,3aS,7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone
PubChem CID26857347
Molecular FormulaC24H21FN2O2S2
Molecular Weight452.58 g/mol
Exact Mass452.10
IUPAC Name1-[(3S,3aS,7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone
SMILESO=C(COc1ccccc1F)N1N=C2/C(=C/c3cccs3)CCC[C@H]2[C@H]1c1cccs1
InChIInChI=1S/C24H21FN2O2S2/c25-19-9-1-2-10-20(19)29-15-22(28)27-24(21-11-5-13-31-21)18-8-3-6-16(23(18)26-27)14-17-7-4-12-30-17/h1-2,4-5,7,9-14,18,24H,3,6,8,15H2/b16-14+/t18-,24+/m1/s1
InChIKeyYHXRHIJYBLKGKK-PABCSEEXSA-N
XLogP6.15
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.58
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aS,7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone?
The IUPAC name of 1-[(3S,3aS,7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone (CID 26857347) is 1-[(3S,3aS,7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone.
What is the SMILES notation for 1-[(3S,3aS,7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone?
The canonical SMILES for 1-[(3S,3aS,7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone is O=C(COc1ccccc1F)N1N=C2/C(=C/c3cccs3)CCC[C@H]2[C@H]1c1cccs1.
What is the InChIKey of 1-[(3S,3aS,7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone?
The InChIKey is YHXRHIJYBLKGKK-PABCSEEXSA-N. The full InChI is InChI=1S/C24H21FN2O2S2/c25-19-9-1-2-10-20(19)29-15-22(28)27-24(21-11-5-13-31-21)18-8-3-6-16(23(18)26-27)14-17-7-4-12-30-17/h1-2,4-5,7,9-14,18,24H,3,6,8,15H2/b16-14+/t18-,24+/m1/s1.
What are the key properties of 1-[(3S,3aS,7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone?
1-[(3S,3aS,7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone has a molecular weight of 452.58 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aS,7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone is sourced from PubChem (CID 26857347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).