9-[7-(2-chloro-4-isocyanophenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-7-(2,2,3,3,3-pentafluoropropyl)-3-oxa-7-azabicyclo[3.3.1]nonane

C23H18ClF5N4O2S — CID 123667988

IUPAC9-[7-(2-chloro-4-isocyanophenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-7-(2,2,3,3,3-pentafluoropropyl)-3-oxa-7-azabicyclo[3.3.1]nonane
SMILES[C-]#[N+]c1ccc(-c2csc3c(OC4C5COCC4CN(CC(F)(F)C(F)(F)F)C5)ncnc23)c(Cl)c1
InChIInChI=1S/C23H18ClF5N4O2S/c1-30-14-2-3-15(17(24)4-14)16-9-36-20-18(16)31-11-32-21(20)35-19-12-5-33(6-13(19)8-34-7-12)10-22(25,26)23(27,28)29/h2-4,9,11-13,19H,5-8,10H2
InChIKeyZCOGXNNOLUPKMT-UHFFFAOYSA-N
MW544.93 g/mol
LogP6.09
Rot. Bonds5

About 9-[7-(2-chloro-4-isocyanophenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-7-(2,2,3,3,3-pentafluoropropyl)-3-oxa-7-azabicyclo[3.3.1]nonane

9-[7-(2-chloro-4-isocyanophenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-7-(2,2,3,3,3-pentafluoropropyl)-3-oxa-7-azabicyclo[3.3.1]nonane (PubChem CID 123667988) has the molecular formula C23H18ClF5N4O2S and a molecular weight of 544.93 g/mol. Its IUPAC name is 9-[7-(2-chloro-4-isocyanophenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-7-(2,2,3,3,3-pentafluoropropyl)-3-oxa-7-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name9-[7-(2-chloro-4-isocyanophenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-7-(2,2,3,3,3-pentafluoropropyl)-3-oxa-7-azabicyclo[3.3.1]nonane
PubChem CID123667988
Molecular FormulaC23H18ClF5N4O2S
Molecular Weight544.93 g/mol
Exact Mass544.08
IUPAC Name9-[7-(2-chloro-4-isocyanophenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-7-(2,2,3,3,3-pentafluoropropyl)-3-oxa-7-azabicyclo[3.3.1]nonane
SMILES[C-]#[N+]c1ccc(-c2csc3c(OC4C5COCC4CN(CC(F)(F)C(F)(F)F)C5)ncnc23)c(Cl)c1
InChIInChI=1S/C23H18ClF5N4O2S/c1-30-14-2-3-15(17(24)4-14)16-9-36-20-18(16)31-11-32-21(20)35-19-12-5-33(6-13(19)8-34-7-12)10-22(25,26)23(27,28)29/h2-4,9,11-13,19H,5-8,10H2
InChIKeyZCOGXNNOLUPKMT-UHFFFAOYSA-N
XLogP6.09
TPSA51.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.93
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 9-[7-(2-chloro-4-isocyanophenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-7-(2,2,3,3,3-pentafluoropropyl)-3-oxa-7-azabicyclo[3.3.1]nonane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[7-(2-chloro-4-isocyanophenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-7-(2,2,3,3,3-pentafluoropropyl)-3-oxa-7-azabicyclo[3.3.1]nonane?
The IUPAC name of 9-[7-(2-chloro-4-isocyanophenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-7-(2,2,3,3,3-pentafluoropropyl)-3-oxa-7-azabicyclo[3.3.1]nonane (CID 123667988) is 9-[7-(2-chloro-4-isocyanophenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-7-(2,2,3,3,3-pentafluoropropyl)-3-oxa-7-azabicyclo[3.3.1]nonane.
What is the SMILES notation for 9-[7-(2-chloro-4-isocyanophenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-7-(2,2,3,3,3-pentafluoropropyl)-3-oxa-7-azabicyclo[3.3.1]nonane?
The canonical SMILES for 9-[7-(2-chloro-4-isocyanophenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-7-(2,2,3,3,3-pentafluoropropyl)-3-oxa-7-azabicyclo[3.3.1]nonane is [C-]#[N+]c1ccc(-c2csc3c(OC4C5COCC4CN(CC(F)(F)C(F)(F)F)C5)ncnc23)c(Cl)c1.
What is the InChIKey of 9-[7-(2-chloro-4-isocyanophenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-7-(2,2,3,3,3-pentafluoropropyl)-3-oxa-7-azabicyclo[3.3.1]nonane?
The InChIKey is ZCOGXNNOLUPKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF5N4O2S/c1-30-14-2-3-15(17(24)4-14)16-9-36-20-18(16)31-11-32-21(20)35-19-12-5-33(6-13(19)8-34-7-12)10-22(25,26)23(27,28)29/h2-4,9,11-13,19H,5-8,10H2.
What are the key properties of 9-[7-(2-chloro-4-isocyanophenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-7-(2,2,3,3,3-pentafluoropropyl)-3-oxa-7-azabicyclo[3.3.1]nonane?
9-[7-(2-chloro-4-isocyanophenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-7-(2,2,3,3,3-pentafluoropropyl)-3-oxa-7-azabicyclo[3.3.1]nonane has a molecular weight of 544.93 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[7-(2-chloro-4-isocyanophenyl)thieno[3,2-d]pyrimidin-4-yl]oxy-7-(2,2,3,3,3-pentafluoropropyl)-3-oxa-7-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 123667988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).