[(4Z,5E)-5-ethylidene-1-oxo-4-prop-2-enylidenethiophen-3-yl]-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methanol

C27H27FN2O2S — CID 142819623

About [(4Z,5E)-5-ethylidene-1-oxo-4-prop-2-enylidenethiophen-3-yl]-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methanol

[(4Z,5E)-5-ethylidene-1-oxo-4-prop-2-enylidenethiophen-3-yl]-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methanol (PubChem CID 142819623) has the molecular formula C27H27FN2O2S and a molecular weight of 462.59 g/mol. Its IUPAC name is [(4Z,5E)-5-ethylidene-1-oxo-4-prop-2-enylidenethiophen-3-yl]-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methanol.

Molecular Properties

• Compound Name: [(4Z,5E)-5-ethylidene-1-oxo-4-prop-2-enylidenethiophen-3-yl]-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methanol
• PubChem CID: 142819623
• Molecular Formula: C27H27FN2O2S
• Molecular Weight: 462.59 g/mol
• Exact Mass: 462.18
• IUPAC Name: [(4Z,5E)-5-ethylidene-1-oxo-4-prop-2-enylidenethiophen-3-yl]-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methanol
• SMILES: C=C/C=C1/C(C(O)C2CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC32C)=CS(=O)/C1=C/C
• InChI: InChI=1S/C27H27FN2O2S/c1-4-6-21-22(16-33(32)25(21)5-2)26(31)23-12-7-18-13-24-17(14-27(18,23)3)15-29-30(24)20-10-8-19(28)9-11-20/h4-6,8-11,13,15-16,23,26,31H,1,7,12,14H2,2-3H3/b21-6-,25-5+
• InChIKey: PYBGIJSMQPVNAZ-VYUZIQLJSA-N
• XLogP: 5.39
• TPSA: 55.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.59
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(4Z,5E)-5-ethylidene-1-oxo-4-prop-2-enylidenethiophen-3-yl]-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methanol?

The IUPAC name of [(4Z,5E)-5-ethylidene-1-oxo-4-prop-2-enylidenethiophen-3-yl]-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methanol (CID 142819623) is [(4Z,5E)-5-ethylidene-1-oxo-4-prop-2-enylidenethiophen-3-yl]-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methanol.

What is the SMILES notation for [(4Z,5E)-5-ethylidene-1-oxo-4-prop-2-enylidenethiophen-3-yl]-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methanol?

The canonical SMILES for [(4Z,5E)-5-ethylidene-1-oxo-4-prop-2-enylidenethiophen-3-yl]-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methanol is C=C/C=C1/C(C(O)C2CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC32C)=CS(=O)/C1=C/C.

What is the InChIKey of [(4Z,5E)-5-ethylidene-1-oxo-4-prop-2-enylidenethiophen-3-yl]-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methanol?

The InChIKey is PYBGIJSMQPVNAZ-VYUZIQLJSA-N. The full InChI is InChI=1S/C27H27FN2O2S/c1-4-6-21-22(16-33(32)25(21)5-2)26(31)23-12-7-18-13-24-17(14-27(18,23)3)15-29-30(24)20-10-8-19(28)9-11-20/h4-6,8-11,13,15-16,23,26,31H,1,7,12,14H2,2-3H3/b21-6-,25-5+.

What are the key properties of [(4Z,5E)-5-ethylidene-1-oxo-4-prop-2-enylidenethiophen-3-yl]-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methanol?

[(4Z,5E)-5-ethylidene-1-oxo-4-prop-2-enylidenethiophen-3-yl]-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methanol has a molecular weight of 462.59 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(4Z,5E)-5-ethylidene-1-oxo-4-prop-2-enylidenethiophen-3-yl]-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methanol is sourced from PubChem (CID 142819623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).