[2-(4-fluorophenyl)-6-[(1-methylcyclopropyl)methoxy]-1-benzothiophen-3-yl]-pyridin-4-ylmethanone

C25H20FNO2S — CID 90111014

IUPAC[2-(4-fluorophenyl)-6-[(1-methylcyclopropyl)methoxy]-1-benzothiophen-3-yl]-pyridin-4-ylmethanone
SMILESCC1(COc2ccc3c(C(=O)c4ccncc4)c(-c4ccc(F)cc4)sc3c2)CC1
InChIInChI=1S/C25H20FNO2S/c1-25(10-11-25)15-29-19-6-7-20-21(14-19)30-24(17-2-4-18(26)5-3-17)22(20)23(28)16-8-12-27-13-9-16/h2-9,12-14H,10-11,15H2,1H3
InChIKeyGYGCOVJTUCAWFY-UHFFFAOYSA-N
MW417.51 g/mol
LogP6.51
Rot. Bonds6

About [2-(4-fluorophenyl)-6-[(1-methylcyclopropyl)methoxy]-1-benzothiophen-3-yl]-pyridin-4-ylmethanone

[2-(4-fluorophenyl)-6-[(1-methylcyclopropyl)methoxy]-1-benzothiophen-3-yl]-pyridin-4-ylmethanone (PubChem CID 90111014) has the molecular formula C25H20FNO2S and a molecular weight of 417.51 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-6-[(1-methylcyclopropyl)methoxy]-1-benzothiophen-3-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-6-[(1-methylcyclopropyl)methoxy]-1-benzothiophen-3-yl]-pyridin-4-ylmethanone
PubChem CID90111014
Molecular FormulaC25H20FNO2S
Molecular Weight417.51 g/mol
Exact Mass417.12
IUPAC Name[2-(4-fluorophenyl)-6-[(1-methylcyclopropyl)methoxy]-1-benzothiophen-3-yl]-pyridin-4-ylmethanone
SMILESCC1(COc2ccc3c(C(=O)c4ccncc4)c(-c4ccc(F)cc4)sc3c2)CC1
InChIInChI=1S/C25H20FNO2S/c1-25(10-11-25)15-29-19-6-7-20-21(14-19)30-24(17-2-4-18(26)5-3-17)22(20)23(28)16-8-12-27-13-9-16/h2-9,12-14H,10-11,15H2,1H3
InChIKeyGYGCOVJTUCAWFY-UHFFFAOYSA-N
XLogP6.51
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-6-[(1-methylcyclopropyl)methoxy]-1-benzothiophen-3-yl]-pyridin-4-ylmethanone?
The IUPAC name of [2-(4-fluorophenyl)-6-[(1-methylcyclopropyl)methoxy]-1-benzothiophen-3-yl]-pyridin-4-ylmethanone (CID 90111014) is [2-(4-fluorophenyl)-6-[(1-methylcyclopropyl)methoxy]-1-benzothiophen-3-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [2-(4-fluorophenyl)-6-[(1-methylcyclopropyl)methoxy]-1-benzothiophen-3-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [2-(4-fluorophenyl)-6-[(1-methylcyclopropyl)methoxy]-1-benzothiophen-3-yl]-pyridin-4-ylmethanone is CC1(COc2ccc3c(C(=O)c4ccncc4)c(-c4ccc(F)cc4)sc3c2)CC1.
What is the InChIKey of [2-(4-fluorophenyl)-6-[(1-methylcyclopropyl)methoxy]-1-benzothiophen-3-yl]-pyridin-4-ylmethanone?
The InChIKey is GYGCOVJTUCAWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FNO2S/c1-25(10-11-25)15-29-19-6-7-20-21(14-19)30-24(17-2-4-18(26)5-3-17)22(20)23(28)16-8-12-27-13-9-16/h2-9,12-14H,10-11,15H2,1H3.
What are the key properties of [2-(4-fluorophenyl)-6-[(1-methylcyclopropyl)methoxy]-1-benzothiophen-3-yl]-pyridin-4-ylmethanone?
[2-(4-fluorophenyl)-6-[(1-methylcyclopropyl)methoxy]-1-benzothiophen-3-yl]-pyridin-4-ylmethanone has a molecular weight of 417.51 g/mol, XLogP of 6.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-6-[(1-methylcyclopropyl)methoxy]-1-benzothiophen-3-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 90111014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).