[2-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-benzothiophen-7-yl]phenyl]methyl-methylcarbamic acid

C25H27N3O3S — CID 90952684

IUPAC[2-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-benzothiophen-7-yl]phenyl]methyl-methylcarbamic acid
SMILESCN(Cc1ccccc1-c1cccc2cc(C(=O)N[C@H]3CN4CCC3CC4)sc12)C(=O)O
InChIInChI=1S/C25H27N3O3S/c1-27(25(30)31)14-18-5-2-3-7-19(18)20-8-4-6-17-13-22(32-23(17)20)24(29)26-21-15-28-11-9-16(21)10-12-28/h2-8,13,16,21H,9-12,14-15H2,1H3,(H,26,29)(H,30,31)/t21-/m0/s1
InChIKeyJDMJTXWERJFQCV-NRFANRHFSA-N
MW449.58 g/mol
LogP4.50
Rot. Bonds5

About [2-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-benzothiophen-7-yl]phenyl]methyl-methylcarbamic acid

[2-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-benzothiophen-7-yl]phenyl]methyl-methylcarbamic acid (PubChem CID 90952684) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is [2-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-benzothiophen-7-yl]phenyl]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[2-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-benzothiophen-7-yl]phenyl]methyl-methylcarbamic acid
PubChem CID90952684
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC Name[2-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-benzothiophen-7-yl]phenyl]methyl-methylcarbamic acid
SMILESCN(Cc1ccccc1-c1cccc2cc(C(=O)N[C@H]3CN4CCC3CC4)sc12)C(=O)O
InChIInChI=1S/C25H27N3O3S/c1-27(25(30)31)14-18-5-2-3-7-19(18)20-8-4-6-17-13-22(32-23(17)20)24(29)26-21-15-28-11-9-16(21)10-12-28/h2-8,13,16,21H,9-12,14-15H2,1H3,(H,26,29)(H,30,31)/t21-/m0/s1
InChIKeyJDMJTXWERJFQCV-NRFANRHFSA-N
XLogP4.50
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-benzothiophen-7-yl]phenyl]methyl-methylcarbamic acid?
The IUPAC name of [2-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-benzothiophen-7-yl]phenyl]methyl-methylcarbamic acid (CID 90952684) is [2-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-benzothiophen-7-yl]phenyl]methyl-methylcarbamic acid.
What is the SMILES notation for [2-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-benzothiophen-7-yl]phenyl]methyl-methylcarbamic acid?
The canonical SMILES for [2-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-benzothiophen-7-yl]phenyl]methyl-methylcarbamic acid is CN(Cc1ccccc1-c1cccc2cc(C(=O)N[C@H]3CN4CCC3CC4)sc12)C(=O)O.
What is the InChIKey of [2-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-benzothiophen-7-yl]phenyl]methyl-methylcarbamic acid?
The InChIKey is JDMJTXWERJFQCV-NRFANRHFSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-27(25(30)31)14-18-5-2-3-7-19(18)20-8-4-6-17-13-22(32-23(17)20)24(29)26-21-15-28-11-9-16(21)10-12-28/h2-8,13,16,21H,9-12,14-15H2,1H3,(H,26,29)(H,30,31)/t21-/m0/s1.
What are the key properties of [2-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-benzothiophen-7-yl]phenyl]methyl-methylcarbamic acid?
[2-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-benzothiophen-7-yl]phenyl]methyl-methylcarbamic acid has a molecular weight of 449.58 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-benzothiophen-7-yl]phenyl]methyl-methylcarbamic acid is sourced from PubChem (CID 90952684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).