4-[4-[(4-fluorophenyl)methoxy]phenyl]-7-methyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one

C25H24FNO2S — CID 16766904

IUPAC4-[4-[(4-fluorophenyl)methoxy]phenyl]-7-methyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one
SMILESCC1CCc2c(sc3c2C(c2ccc(OCc4ccc(F)cc4)cc2)CC(=O)N3)C1
InChIInChI=1S/C25H24FNO2S/c1-15-2-11-20-22(12-15)30-25-24(20)21(13-23(28)27-25)17-5-9-19(10-6-17)29-14-16-3-7-18(26)8-4-16/h3-10,15,21H,2,11-14H2,1H3,(H,27,28)
InChIKeyXAYQSZHVKYOPMO-UHFFFAOYSA-N
MW421.54 g/mol
LogP6.07
Rot. Bonds4

About 4-[4-[(4-fluorophenyl)methoxy]phenyl]-7-methyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one

4-[4-[(4-fluorophenyl)methoxy]phenyl]-7-methyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one (PubChem CID 16766904) has the molecular formula C25H24FNO2S and a molecular weight of 421.54 g/mol. Its IUPAC name is 4-[4-[(4-fluorophenyl)methoxy]phenyl]-7-methyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name4-[4-[(4-fluorophenyl)methoxy]phenyl]-7-methyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one
PubChem CID16766904
Molecular FormulaC25H24FNO2S
Molecular Weight421.54 g/mol
Exact Mass421.15
IUPAC Name4-[4-[(4-fluorophenyl)methoxy]phenyl]-7-methyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one
SMILESCC1CCc2c(sc3c2C(c2ccc(OCc4ccc(F)cc4)cc2)CC(=O)N3)C1
InChIInChI=1S/C25H24FNO2S/c1-15-2-11-20-22(12-15)30-25-24(20)21(13-23(28)27-25)17-5-9-19(10-6-17)29-14-16-3-7-18(26)8-4-16/h3-10,15,21H,2,11-14H2,1H3,(H,27,28)
InChIKeyXAYQSZHVKYOPMO-UHFFFAOYSA-N
XLogP6.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-fluorophenyl)methoxy]phenyl]-7-methyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one?
The IUPAC name of 4-[4-[(4-fluorophenyl)methoxy]phenyl]-7-methyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one (CID 16766904) is 4-[4-[(4-fluorophenyl)methoxy]phenyl]-7-methyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one.
What is the SMILES notation for 4-[4-[(4-fluorophenyl)methoxy]phenyl]-7-methyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one?
The canonical SMILES for 4-[4-[(4-fluorophenyl)methoxy]phenyl]-7-methyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one is CC1CCc2c(sc3c2C(c2ccc(OCc4ccc(F)cc4)cc2)CC(=O)N3)C1.
What is the InChIKey of 4-[4-[(4-fluorophenyl)methoxy]phenyl]-7-methyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one?
The InChIKey is XAYQSZHVKYOPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FNO2S/c1-15-2-11-20-22(12-15)30-25-24(20)21(13-23(28)27-25)17-5-9-19(10-6-17)29-14-16-3-7-18(26)8-4-16/h3-10,15,21H,2,11-14H2,1H3,(H,27,28).
What are the key properties of 4-[4-[(4-fluorophenyl)methoxy]phenyl]-7-methyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one?
4-[4-[(4-fluorophenyl)methoxy]phenyl]-7-methyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one has a molecular weight of 421.54 g/mol, XLogP of 6.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-fluorophenyl)methoxy]phenyl]-7-methyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 16766904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).