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

C26H28FN3O2S — CID 68775965

IUPAC3-[2-[2-(aminomethyl)-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)cc4CN)c3)c2C1
InChIInChI=1S/C26H28FN3O2S/c1-26(2)13-20-23(25(30-7-9-32-10-8-30)33-24(20)22(31)14-26)16-5-6-29-21(12-16)19-4-3-18(27)11-17(19)15-28/h3-6,11-12H,7-10,13-15,28H2,1-2H3
InChIKeyACGHDHGAQRKYCO-UHFFFAOYSA-N
MW465.59 g/mol
LogP5.07
Rot. Bonds4

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

3-[2-[2-(aminomethyl)-4-fluorophenyl]-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one (PubChem CID 68775965) has the molecular formula C26H28FN3O2S and a molecular weight of 465.59 g/mol. Its IUPAC name is 3-[2-[2-(aminomethyl)-4-fluorophenyl]-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one.

Molecular Properties

Compound Name3-[2-[2-(aminomethyl)-4-fluorophenyl]-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one
PubChem CID68775965
Molecular FormulaC26H28FN3O2S
Molecular Weight465.59 g/mol
Exact Mass465.19
IUPAC Name3-[2-[2-(aminomethyl)-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)cc4CN)c3)c2C1
InChIInChI=1S/C26H28FN3O2S/c1-26(2)13-20-23(25(30-7-9-32-10-8-30)33-24(20)22(31)14-26)16-5-6-29-21(12-16)19-4-3-18(27)11-17(19)15-28/h3-6,11-12H,7-10,13-15,28H2,1-2H3
InChIKeyACGHDHGAQRKYCO-UHFFFAOYSA-N
XLogP5.07
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(aminomethyl)-4-fluorophenyl]-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one?
The IUPAC name of 3-[2-[2-(aminomethyl)-4-fluorophenyl]-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one (CID 68775965) is 3-[2-[2-(aminomethyl)-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-[2-(aminomethyl)-4-fluorophenyl]-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one?
The canonical SMILES for 3-[2-[2-(aminomethyl)-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)cc4CN)c3)c2C1.
What is the InChIKey of 3-[2-[2-(aminomethyl)-4-fluorophenyl]-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one?
The InChIKey is ACGHDHGAQRKYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O2S/c1-26(2)13-20-23(25(30-7-9-32-10-8-30)33-24(20)22(31)14-26)16-5-6-29-21(12-16)19-4-3-18(27)11-17(19)15-28/h3-6,11-12H,7-10,13-15,28H2,1-2H3.
What are the key properties of 3-[2-[2-(aminomethyl)-4-fluorophenyl]-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one?
3-[2-[2-(aminomethyl)-4-fluorophenyl]-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one has a molecular weight of 465.59 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(aminomethyl)-4-fluorophenyl]-4-pyridinyl]-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydro-1-benzothiophen-7-one is sourced from PubChem (CID 68775965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).