1-[2-[4-[[2-[1-(2-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-6-methyl-1-benzothiophen-3-yl]oxy]phenyl]ethyl]-3-methylpyrrolidine

C30H32FNOS — CID 142412245

About 1-[2-[4-[[2-[1-(2-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-6-methyl-1-benzothiophen-3-yl]oxy]phenyl]ethyl]-3-methylpyrrolidine

1-[2-[4-[[2-[1-(2-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-6-methyl-1-benzothiophen-3-yl]oxy]phenyl]ethyl]-3-methylpyrrolidine (PubChem CID 142412245) has the molecular formula C30H32FNOS and a molecular weight of 473.66 g/mol. Its IUPAC name is 1-[2-[4-[[2-[1-(2-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-6-methyl-1-benzothiophen-3-yl]oxy]phenyl]ethyl]-3-methylpyrrolidine.

Molecular Properties

• Compound Name: 1-[2-[4-[[2-[1-(2-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-6-methyl-1-benzothiophen-3-yl]oxy]phenyl]ethyl]-3-methylpyrrolidine
• PubChem CID: 142412245
• Molecular Formula: C30H32FNOS
• Molecular Weight: 473.66 g/mol
• Exact Mass: 473.22
• IUPAC Name: 1-[2-[4-[[2-[1-(2-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-6-methyl-1-benzothiophen-3-yl]oxy]phenyl]ethyl]-3-methylpyrrolidine
• SMILES: C=C(C1=C(F)C=CCC1)c1sc2cc(C)ccc2c1Oc1ccc(CCN2CCC(C)C2)cc1
• InChI: InChI=1S/C30H32FNOS/c1-20-8-13-26-28(18-20)34-30(22(3)25-6-4-5-7-27(25)31)29(26)33-24-11-9-23(10-12-24)15-17-32-16-14-21(2)19-32/h5,7-13,18,21H,3-4,6,14-17,19H2,1-2H3
• InChIKey: OPSMMPPURVGAEJ-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 12.47 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.66
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[2-[1-(2-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-6-methyl-1-benzothiophen-3-yl]oxy]phenyl]ethyl]-3-methylpyrrolidine?

The IUPAC name of 1-[2-[4-[[2-[1-(2-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-6-methyl-1-benzothiophen-3-yl]oxy]phenyl]ethyl]-3-methylpyrrolidine (CID 142412245) is 1-[2-[4-[[2-[1-(2-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-6-methyl-1-benzothiophen-3-yl]oxy]phenyl]ethyl]-3-methylpyrrolidine.

What is the SMILES notation for 1-[2-[4-[[2-[1-(2-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-6-methyl-1-benzothiophen-3-yl]oxy]phenyl]ethyl]-3-methylpyrrolidine?

The canonical SMILES for 1-[2-[4-[[2-[1-(2-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-6-methyl-1-benzothiophen-3-yl]oxy]phenyl]ethyl]-3-methylpyrrolidine is C=C(C1=C(F)C=CCC1)c1sc2cc(C)ccc2c1Oc1ccc(CCN2CCC(C)C2)cc1.

What is the InChIKey of 1-[2-[4-[[2-[1-(2-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-6-methyl-1-benzothiophen-3-yl]oxy]phenyl]ethyl]-3-methylpyrrolidine?

The InChIKey is OPSMMPPURVGAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FNOS/c1-20-8-13-26-28(18-20)34-30(22(3)25-6-4-5-7-27(25)31)29(26)33-24-11-9-23(10-12-24)15-17-32-16-14-21(2)19-32/h5,7-13,18,21H,3-4,6,14-17,19H2,1-2H3.

What are the key properties of 1-[2-[4-[[2-[1-(2-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-6-methyl-1-benzothiophen-3-yl]oxy]phenyl]ethyl]-3-methylpyrrolidine?

1-[2-[4-[[2-[1-(2-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-6-methyl-1-benzothiophen-3-yl]oxy]phenyl]ethyl]-3-methylpyrrolidine has a molecular weight of 473.66 g/mol, XLogP of 8.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[[2-[1-(2-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-6-methyl-1-benzothiophen-3-yl]oxy]phenyl]ethyl]-3-methylpyrrolidine is sourced from PubChem (CID 142412245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).