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

C24H22FNO2S — CID 16766746

IUPAC4-[2-[(4-fluorophenyl)methoxy]phenyl]-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one
SMILESO=C1CC(c2ccccc2OCc2ccc(F)cc2)c2c(sc3c2CCCC3)N1
InChIInChI=1S/C24H22FNO2S/c25-16-11-9-15(10-12-16)14-28-20-7-3-1-5-17(20)19-13-22(27)26-24-23(19)18-6-2-4-8-21(18)29-24/h1,3,5,7,9-12,19H,2,4,6,8,13-14H2,(H,26,27)
InChIKeyBLMQXWMABUMNLO-UHFFFAOYSA-N
MW407.51 g/mol
LogP5.82
Rot. Bonds4

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

4-[2-[(4-fluorophenyl)methoxy]phenyl]-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one (PubChem CID 16766746) has the molecular formula C24H22FNO2S and a molecular weight of 407.51 g/mol. Its IUPAC name is 4-[2-[(4-fluorophenyl)methoxy]phenyl]-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name4-[2-[(4-fluorophenyl)methoxy]phenyl]-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one
PubChem CID16766746
Molecular FormulaC24H22FNO2S
Molecular Weight407.51 g/mol
Exact Mass407.14
IUPAC Name4-[2-[(4-fluorophenyl)methoxy]phenyl]-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one
SMILESO=C1CC(c2ccccc2OCc2ccc(F)cc2)c2c(sc3c2CCCC3)N1
InChIInChI=1S/C24H22FNO2S/c25-16-11-9-15(10-12-16)14-28-20-7-3-1-5-17(20)19-13-22(27)26-24-23(19)18-6-2-4-8-21(18)29-24/h1,3,5,7,9-12,19H,2,4,6,8,13-14H2,(H,26,27)
InChIKeyBLMQXWMABUMNLO-UHFFFAOYSA-N
XLogP5.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.51
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-fluorophenyl)methoxy]phenyl]-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one?
The IUPAC name of 4-[2-[(4-fluorophenyl)methoxy]phenyl]-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one (CID 16766746) is 4-[2-[(4-fluorophenyl)methoxy]phenyl]-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one.
What is the SMILES notation for 4-[2-[(4-fluorophenyl)methoxy]phenyl]-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one?
The canonical SMILES for 4-[2-[(4-fluorophenyl)methoxy]phenyl]-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one is O=C1CC(c2ccccc2OCc2ccc(F)cc2)c2c(sc3c2CCCC3)N1.
What is the InChIKey of 4-[2-[(4-fluorophenyl)methoxy]phenyl]-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one?
The InChIKey is BLMQXWMABUMNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNO2S/c25-16-11-9-15(10-12-16)14-28-20-7-3-1-5-17(20)19-13-22(27)26-24-23(19)18-6-2-4-8-21(18)29-24/h1,3,5,7,9-12,19H,2,4,6,8,13-14H2,(H,26,27).
What are the key properties of 4-[2-[(4-fluorophenyl)methoxy]phenyl]-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one?
4-[2-[(4-fluorophenyl)methoxy]phenyl]-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one has a molecular weight of 407.51 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-fluorophenyl)methoxy]phenyl]-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 16766746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).