3-[2-(4-fluorophenyl)-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one

C25H25FN2O2S — CID 68776671

IUPAC3-[2-(4-fluorophenyl)-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one
SMILESCC1(C)CC(=O)c2sc(N3CCOCC3)c(-c3ccnc(-c4ccc(F)cc4)c3)c2C1
InChIInChI=1S/C25H25FN2O2S/c1-25(2)14-19-22(17-7-8-27-20(13-17)16-3-5-18(26)6-4-16)24(28-9-11-30-12-10-28)31-23(19)21(29)15-25/h3-8,13H,9-12,14-15H2,1-2H3
InChIKeyGRGUZUDNZJPTNX-UHFFFAOYSA-N
MW436.55 g/mol
LogP5.61
Rot. Bonds3

About 3-[2-(4-fluorophenyl)-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one

3-[2-(4-fluorophenyl)-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one (PubChem CID 68776671) has the molecular formula C25H25FN2O2S and a molecular weight of 436.55 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one
PubChem CID68776671
Molecular FormulaC25H25FN2O2S
Molecular Weight436.55 g/mol
Exact Mass436.16
IUPAC Name3-[2-(4-fluorophenyl)-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one
SMILESCC1(C)CC(=O)c2sc(N3CCOCC3)c(-c3ccnc(-c4ccc(F)cc4)c3)c2C1
InChIInChI=1S/C25H25FN2O2S/c1-25(2)14-19-22(17-7-8-27-20(13-17)16-3-5-18(26)6-4-16)24(28-9-11-30-12-10-28)31-23(19)21(29)15-25/h3-8,13H,9-12,14-15H2,1-2H3
InChIKeyGRGUZUDNZJPTNX-UHFFFAOYSA-N
XLogP5.61
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one?
The IUPAC name of 3-[2-(4-fluorophenyl)-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one (CID 68776671) is 3-[2-(4-fluorophenyl)-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one.
What is the SMILES notation for 3-[2-(4-fluorophenyl)-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one?
The canonical SMILES for 3-[2-(4-fluorophenyl)-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one is CC1(C)CC(=O)c2sc(N3CCOCC3)c(-c3ccnc(-c4ccc(F)cc4)c3)c2C1.
What is the InChIKey of 3-[2-(4-fluorophenyl)-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one?
The InChIKey is GRGUZUDNZJPTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O2S/c1-25(2)14-19-22(17-7-8-27-20(13-17)16-3-5-18(26)6-4-16)24(28-9-11-30-12-10-28)31-23(19)21(29)15-25/h3-8,13H,9-12,14-15H2,1-2H3.
What are the key properties of 3-[2-(4-fluorophenyl)-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one?
3-[2-(4-fluorophenyl)-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one has a molecular weight of 436.55 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one is sourced from PubChem (CID 68776671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).