6-ethylsulfanyl-1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]

C22H20FN3OS — CID 129295506

IUPAC6-ethylsulfanyl-1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]
SMILESCCSc1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21COC1
InChIInChI=1S/C22H20FN3OS/c1-2-28-16-7-8-18-20(9-16)26(12-22(18)13-27-14-22)21-24-10-15(11-25-21)17-5-3-4-6-19(17)23/h3-11H,2,12-14H2,1H3
InChIKeyOAPLWAWWCZWYHH-UHFFFAOYSA-N
MW393.49 g/mol
LogP4.81
Rot. Bonds4

About 6-ethylsulfanyl-1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]

6-ethylsulfanyl-1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane] (PubChem CID 129295506) has the molecular formula C22H20FN3OS and a molecular weight of 393.49 g/mol. Its IUPAC name is 6-ethylsulfanyl-1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane].

Molecular Properties

Compound Name6-ethylsulfanyl-1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]
PubChem CID129295506
Molecular FormulaC22H20FN3OS
Molecular Weight393.49 g/mol
Exact Mass393.13
IUPAC Name6-ethylsulfanyl-1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]
SMILESCCSc1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21COC1
InChIInChI=1S/C22H20FN3OS/c1-2-28-16-7-8-18-20(9-16)26(12-22(18)13-27-14-22)21-24-10-15(11-25-21)17-5-3-4-6-19(17)23/h3-11H,2,12-14H2,1H3
InChIKeyOAPLWAWWCZWYHH-UHFFFAOYSA-N
XLogP4.81
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfanyl-1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]?
The IUPAC name of 6-ethylsulfanyl-1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane] (CID 129295506) is 6-ethylsulfanyl-1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane].
What is the SMILES notation for 6-ethylsulfanyl-1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]?
The canonical SMILES for 6-ethylsulfanyl-1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane] is CCSc1ccc2c(c1)N(c1ncc(-c3ccccc3F)cn1)CC21COC1.
What is the InChIKey of 6-ethylsulfanyl-1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]?
The InChIKey is OAPLWAWWCZWYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3OS/c1-2-28-16-7-8-18-20(9-16)26(12-22(18)13-27-14-22)21-24-10-15(11-25-21)17-5-3-4-6-19(17)23/h3-11H,2,12-14H2,1H3.
What are the key properties of 6-ethylsulfanyl-1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane]?
6-ethylsulfanyl-1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane] has a molecular weight of 393.49 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfanyl-1-[5-(2-fluorophenyl)pyrimidin-2-yl]spiro[2H-indole-3,3'-oxetane] is sourced from PubChem (CID 129295506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).