[1-carbamoyl-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl] 3-methoxythieno[2,3-b]pyridine-2-carboxylate

C24H24FN3O4S — CID 91013310

IUPAC[1-carbamoyl-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl] 3-methoxythieno[2,3-b]pyridine-2-carboxylate
SMILESCOc1c(C(=O)OC2CC3CCC(C(N)=O)(C2)N3Cc2ccc(F)cc2)sc2ncccc12
InChIInChI=1S/C24H24FN3O4S/c1-31-19-18-3-2-10-27-21(18)33-20(19)22(29)32-17-11-16-8-9-24(12-17,23(26)30)28(16)13-14-4-6-15(25)7-5-14/h2-7,10,16-17H,8-9,11-13H2,1H3,(H2,26,30)
InChIKeyNTTSCWHKTOPTTB-UHFFFAOYSA-N
MW469.54 g/mol
LogP3.65
Rot. Bonds6

About [1-carbamoyl-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl] 3-methoxythieno[2,3-b]pyridine-2-carboxylate

[1-carbamoyl-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl] 3-methoxythieno[2,3-b]pyridine-2-carboxylate (PubChem CID 91013310) has the molecular formula C24H24FN3O4S and a molecular weight of 469.54 g/mol. Its IUPAC name is [1-carbamoyl-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl] 3-methoxythieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Name[1-carbamoyl-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl] 3-methoxythieno[2,3-b]pyridine-2-carboxylate
PubChem CID91013310
Molecular FormulaC24H24FN3O4S
Molecular Weight469.54 g/mol
Exact Mass469.15
IUPAC Name[1-carbamoyl-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl] 3-methoxythieno[2,3-b]pyridine-2-carboxylate
SMILESCOc1c(C(=O)OC2CC3CCC(C(N)=O)(C2)N3Cc2ccc(F)cc2)sc2ncccc12
InChIInChI=1S/C24H24FN3O4S/c1-31-19-18-3-2-10-27-21(18)33-20(19)22(29)32-17-11-16-8-9-24(12-17,23(26)30)28(16)13-14-4-6-15(25)7-5-14/h2-7,10,16-17H,8-9,11-13H2,1H3,(H2,26,30)
InChIKeyNTTSCWHKTOPTTB-UHFFFAOYSA-N
XLogP3.65
TPSA94.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-carbamoyl-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl] 3-methoxythieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of [1-carbamoyl-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl] 3-methoxythieno[2,3-b]pyridine-2-carboxylate (CID 91013310) is [1-carbamoyl-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl] 3-methoxythieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for [1-carbamoyl-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl] 3-methoxythieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for [1-carbamoyl-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl] 3-methoxythieno[2,3-b]pyridine-2-carboxylate is COc1c(C(=O)OC2CC3CCC(C(N)=O)(C2)N3Cc2ccc(F)cc2)sc2ncccc12.
What is the InChIKey of [1-carbamoyl-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl] 3-methoxythieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is NTTSCWHKTOPTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O4S/c1-31-19-18-3-2-10-27-21(18)33-20(19)22(29)32-17-11-16-8-9-24(12-17,23(26)30)28(16)13-14-4-6-15(25)7-5-14/h2-7,10,16-17H,8-9,11-13H2,1H3,(H2,26,30).
What are the key properties of [1-carbamoyl-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl] 3-methoxythieno[2,3-b]pyridine-2-carboxylate?
[1-carbamoyl-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl] 3-methoxythieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 469.54 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carbamoyl-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl] 3-methoxythieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 91013310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).