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

C25H24FNO3S — CID 16767233

IUPAC4-[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one
SMILESCOc1ccc(C2CC(=O)Nc3sc4c(c32)CCCC4)cc1OCc1ccc(F)cc1
InChIInChI=1S/C25H24FNO3S/c1-29-20-11-8-16(12-21(20)30-14-15-6-9-17(26)10-7-15)19-13-23(28)27-25-24(19)18-4-2-3-5-22(18)31-25/h6-12,19H,2-5,13-14H2,1H3,(H,27,28)
InChIKeyBYMDXERTMIJVOU-UHFFFAOYSA-N
MW437.54 g/mol
LogP5.83
Rot. Bonds5

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

4-[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one (PubChem CID 16767233) has the molecular formula C25H24FNO3S and a molecular weight of 437.54 g/mol. Its IUPAC name is 4-[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name4-[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one
PubChem CID16767233
Molecular FormulaC25H24FNO3S
Molecular Weight437.54 g/mol
Exact Mass437.15
IUPAC Name4-[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one
SMILESCOc1ccc(C2CC(=O)Nc3sc4c(c32)CCCC4)cc1OCc1ccc(F)cc1
InChIInChI=1S/C25H24FNO3S/c1-29-20-11-8-16(12-21(20)30-14-15-6-9-17(26)10-7-15)19-13-23(28)27-25-24(19)18-4-2-3-5-22(18)31-25/h6-12,19H,2-5,13-14H2,1H3,(H,27,28)
InChIKeyBYMDXERTMIJVOU-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-[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one with MolForge

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Related Compounds

Ethyl 2-[(2E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamido]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5710862
N-(3-cyano-5,5,7,7-tetramethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-2-(3,4-dimethoxyphenyl)acetamide
CID 1149340
7-(3-methoxy-4-{[2-(trifluoromethyl)phenyl]methoxy}phenyl)-4H,5H,6H,7H-thieno[3,2-b]pyridin-5-one
CID 163216586
N-(5-(benzo[d][1,3]dioxol-5-ylmethyl)-3-cyano-4-methylthiophen-2-yl)-2,2-diphenylacetamide
CID 4279402
(7R)-7-(4-methoxy-3-propan-2-yloxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 42578345
7-{4-[(2-fluorobenzyl)oxy]-3-methoxyphenyl}-6,7-dihydrothieno[3,2-b]pyridin-5(4H)-one
CID 16763234
4-{2-[(2-fluorobenzyl)oxy]phenyl}-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-b]pyridin-2(1H)-one
CID 16766745
4-{4-[(2-fluorobenzyl)oxy]-3-methoxyphenyl}-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-b]pyridin-2(1H)-one
CID 16766748
4-{4-[(2-fluorobenzyl)oxy]phenyl}-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-b]pyridin-2(1H)-one
CID 16766819
4-{4-[(4-fluorobenzyl)oxy]phenyl}-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-b]pyridin-2(1H)-one
CID 16766820
4-{4-[(4-fluorobenzyl)oxy]phenyl}-7-methyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-b]pyridin-2(1H)-one
CID 16766904
7-tert-butyl-4-{3-[(2-fluorobenzyl)oxy]-4-methoxyphenyl}-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-b]pyridin-2(1H)-one
CID 24206308

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one?
The IUPAC name of 4-[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one (CID 16767233) is 4-[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one.
What is the SMILES notation for 4-[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one?
The canonical SMILES for 4-[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one is COc1ccc(C2CC(=O)Nc3sc4c(c32)CCCC4)cc1OCc1ccc(F)cc1.
What is the InChIKey of 4-[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one?
The InChIKey is BYMDXERTMIJVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FNO3S/c1-29-20-11-8-16(12-21(20)30-14-15-6-9-17(26)10-7-15)19-13-23(28)27-25-24(19)18-4-2-3-5-22(18)31-25/h6-12,19H,2-5,13-14H2,1H3,(H,27,28).
What are the key properties of 4-[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one?
4-[3-[(4-fluorophenyl)methoxy]-4-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-[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 16767233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).