tert-butyl 7-(3-fluoro-5-propan-2-yloxyphenyl)sulfanyl-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate

C25H30FNO4S — CID 67324046

IUPACtert-butyl 7-(3-fluoro-5-propan-2-yloxyphenyl)sulfanyl-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate
SMILESCC(C)Oc1cc(F)cc(Sc2ccc3c(c2)OC2CN(C(=O)OC(C)(C)C)CCC32)c1
InChIInChI=1S/C25H30FNO4S/c1-15(2)29-17-10-16(26)11-19(12-17)32-18-6-7-20-21-8-9-27(24(28)31-25(3,4)5)14-23(21)30-22(20)13-18/h6-7,10-13,15,21,23H,8-9,14H2,1-5H3
InChIKeyVVWINJPXTSZQDY-UHFFFAOYSA-N
MW459.58 g/mol
LogP6.25
Rot. Bonds4

About tert-butyl 7-(3-fluoro-5-propan-2-yloxyphenyl)sulfanyl-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate

tert-butyl 7-(3-fluoro-5-propan-2-yloxyphenyl)sulfanyl-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate (PubChem CID 67324046) has the molecular formula C25H30FNO4S and a molecular weight of 459.58 g/mol. Its IUPAC name is tert-butyl 7-(3-fluoro-5-propan-2-yloxyphenyl)sulfanyl-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(3-fluoro-5-propan-2-yloxyphenyl)sulfanyl-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate
PubChem CID67324046
Molecular FormulaC25H30FNO4S
Molecular Weight459.58 g/mol
Exact Mass459.19
IUPAC Nametert-butyl 7-(3-fluoro-5-propan-2-yloxyphenyl)sulfanyl-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate
SMILESCC(C)Oc1cc(F)cc(Sc2ccc3c(c2)OC2CN(C(=O)OC(C)(C)C)CCC32)c1
InChIInChI=1S/C25H30FNO4S/c1-15(2)29-17-10-16(26)11-19(12-17)32-18-6-7-20-21-8-9-27(24(28)31-25(3,4)5)14-23(21)30-22(20)13-18/h6-7,10-13,15,21,23H,8-9,14H2,1-5H3
InChIKeyVVWINJPXTSZQDY-UHFFFAOYSA-N
XLogP6.25
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.58
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(3-fluoro-5-propan-2-yloxyphenyl)sulfanyl-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 7-(3-fluoro-5-propan-2-yloxyphenyl)sulfanyl-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate (CID 67324046) is tert-butyl 7-(3-fluoro-5-propan-2-yloxyphenyl)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-fluoro-5-propan-2-yloxyphenyl)sulfanyl-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 7-(3-fluoro-5-propan-2-yloxyphenyl)sulfanyl-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate is CC(C)Oc1cc(F)cc(Sc2ccc3c(c2)OC2CN(C(=O)OC(C)(C)C)CCC32)c1.
What is the InChIKey of tert-butyl 7-(3-fluoro-5-propan-2-yloxyphenyl)sulfanyl-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate?
The InChIKey is VVWINJPXTSZQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FNO4S/c1-15(2)29-17-10-16(26)11-19(12-17)32-18-6-7-20-21-8-9-27(24(28)31-25(3,4)5)14-23(21)30-22(20)13-18/h6-7,10-13,15,21,23H,8-9,14H2,1-5H3.
What are the key properties of tert-butyl 7-(3-fluoro-5-propan-2-yloxyphenyl)sulfanyl-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate?
tert-butyl 7-(3-fluoro-5-propan-2-yloxyphenyl)sulfanyl-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate has a molecular weight of 459.58 g/mol, XLogP of 6.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(3-fluoro-5-propan-2-yloxyphenyl)sulfanyl-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carboxylate is sourced from PubChem (CID 67324046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).