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

C25H24FNO3S — CID 16766748

IUPAC4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one
SMILESCOc1cc(C2CC(=O)Nc3sc4c(c32)CCCC4)ccc1OCc1ccccc1F
InChIInChI=1S/C25H24FNO3S/c1-29-21-12-15(10-11-20(21)30-14-16-6-2-4-8-19(16)26)18-13-23(28)27-25-24(18)17-7-3-5-9-22(17)31-25/h2,4,6,8,10-12,18H,3,5,7,9,13-14H2,1H3,(H,27,28)
InChIKeyWIKHPQUSZRKHJY-UHFFFAOYSA-N
MW437.54 g/mol
LogP5.83
Rot. Bonds5

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

4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one (PubChem CID 16766748) has the molecular formula C25H24FNO3S and a molecular weight of 437.54 g/mol. Its IUPAC name is 4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one
PubChem CID16766748
Molecular FormulaC25H24FNO3S
Molecular Weight437.54 g/mol
Exact Mass437.15
IUPAC Name4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one
SMILESCOc1cc(C2CC(=O)Nc3sc4c(c32)CCCC4)ccc1OCc1ccccc1F
InChIInChI=1S/C25H24FNO3S/c1-29-21-12-15(10-11-20(21)30-14-16-6-2-4-8-19(16)26)18-13-23(28)27-25-24(18)17-7-3-5-9-22(17)31-25/h2,4,6,8,10-12,18H,3,5,7,9,13-14H2,1H3,(H,27,28)
InChIKeyWIKHPQUSZRKHJY-UHFFFAOYSA-N
XLogP5.83
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one?
The IUPAC name of 4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one (CID 16766748) is 4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one.
What is the SMILES notation for 4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one?
The canonical SMILES for 4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one is COc1cc(C2CC(=O)Nc3sc4c(c32)CCCC4)ccc1OCc1ccccc1F.
What is the InChIKey of 4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one?
The InChIKey is WIKHPQUSZRKHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FNO3S/c1-29-21-12-15(10-11-20(21)30-14-16-6-2-4-8-19(16)26)18-13-23(28)27-25-24(18)17-7-3-5-9-22(17)31-25/h2,4,6,8,10-12,18H,3,5,7,9,13-14H2,1H3,(H,27,28).
What are the key properties of 4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one?
4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one has a molecular weight of 437.54 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 16766748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).