tert-butyl 7-(3-fluorophenyl)sulfanyl-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate

C22H24FNO3S — CID 67326008

IUPACtert-butyl 7-(3-fluorophenyl)sulfanyl-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2c3ccc(Sc4cccc(F)c4)cc3OC2C1
InChIInChI=1S/C22H24FNO3S/c1-22(2,3)27-21(25)24-10-9-18-17-8-7-16(12-19(17)26-20(18)13-24)28-15-6-4-5-14(23)11-15/h4-8,11-12,18,20H,9-10,13H2,1-3H3
InChIKeyZIZSWTCVDOAMAM-UHFFFAOYSA-N
MW401.50 g/mol
LogP5.46
Rot. Bonds2

About tert-butyl 7-(3-fluorophenyl)sulfanyl-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate

tert-butyl 7-(3-fluorophenyl)sulfanyl-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate (PubChem CID 67326008) has the molecular formula C22H24FNO3S and a molecular weight of 401.50 g/mol. Its IUPAC name is tert-butyl 7-(3-fluorophenyl)sulfanyl-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(3-fluorophenyl)sulfanyl-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate
PubChem CID67326008
Molecular FormulaC22H24FNO3S
Molecular Weight401.50 g/mol
Exact Mass401.15
IUPAC Nametert-butyl 7-(3-fluorophenyl)sulfanyl-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2c3ccc(Sc4cccc(F)c4)cc3OC2C1
InChIInChI=1S/C22H24FNO3S/c1-22(2,3)27-21(25)24-10-9-18-17-8-7-16(12-19(17)26-20(18)13-24)28-15-6-4-5-14(23)11-15/h4-8,11-12,18,20H,9-10,13H2,1-3H3
InChIKeyZIZSWTCVDOAMAM-UHFFFAOYSA-N
XLogP5.46
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.50
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(3-fluorophenyl)sulfanyl-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 7-(3-fluorophenyl)sulfanyl-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate (CID 67326008) is tert-butyl 7-(3-fluorophenyl)sulfanyl-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 7-(3-fluorophenyl)sulfanyl-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 7-(3-fluorophenyl)sulfanyl-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate is CC(C)(C)OC(=O)N1CCC2c3ccc(Sc4cccc(F)c4)cc3OC2C1.
What is the InChIKey of tert-butyl 7-(3-fluorophenyl)sulfanyl-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate?
The InChIKey is ZIZSWTCVDOAMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO3S/c1-22(2,3)27-21(25)24-10-9-18-17-8-7-16(12-19(17)26-20(18)13-24)28-15-6-4-5-14(23)11-15/h4-8,11-12,18,20H,9-10,13H2,1-3H3.
What are the key properties of tert-butyl 7-(3-fluorophenyl)sulfanyl-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate?
tert-butyl 7-(3-fluorophenyl)sulfanyl-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate has a molecular weight of 401.50 g/mol, XLogP of 5.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(3-fluorophenyl)sulfanyl-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate is sourced from PubChem (CID 67326008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).