3-amino-4-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]benzonitrile

C26H26N4O2S — CID 68776067

IUPAC3-amino-4-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]benzonitrile
SMILESCC1(C)CC(=O)c2sc(N3CCOCC3)c(-c3ccnc(-c4ccc(C#N)cc4N)c3)c2C1
InChIInChI=1S/C26H26N4O2S/c1-26(2)13-19-23(25(30-7-9-32-10-8-30)33-24(19)22(31)14-26)17-5-6-29-21(12-17)18-4-3-16(15-27)11-20(18)28/h3-6,11-12H,7-10,13-14,28H2,1-2H3
InChIKeyASXZSKCDFRNIQX-UHFFFAOYSA-N
MW458.59 g/mol
LogP4.92
Rot. Bonds3

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

3-amino-4-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]benzonitrile (PubChem CID 68776067) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is 3-amino-4-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]benzonitrile.

Molecular Properties

Compound Name3-amino-4-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]benzonitrile
PubChem CID68776067
Molecular FormulaC26H26N4O2S
Molecular Weight458.59 g/mol
Exact Mass458.18
IUPAC Name3-amino-4-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]benzonitrile
SMILESCC1(C)CC(=O)c2sc(N3CCOCC3)c(-c3ccnc(-c4ccc(C#N)cc4N)c3)c2C1
InChIInChI=1S/C26H26N4O2S/c1-26(2)13-19-23(25(30-7-9-32-10-8-30)33-24(19)22(31)14-26)17-5-6-29-21(12-17)18-4-3-16(15-27)11-20(18)28/h3-6,11-12H,7-10,13-14,28H2,1-2H3
InChIKeyASXZSKCDFRNIQX-UHFFFAOYSA-N
XLogP4.92
TPSA92.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]benzonitrile?
The IUPAC name of 3-amino-4-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]benzonitrile (CID 68776067) is 3-amino-4-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]benzonitrile.
What is the SMILES notation for 3-amino-4-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]benzonitrile?
The canonical SMILES for 3-amino-4-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]benzonitrile is CC1(C)CC(=O)c2sc(N3CCOCC3)c(-c3ccnc(-c4ccc(C#N)cc4N)c3)c2C1.
What is the InChIKey of 3-amino-4-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]benzonitrile?
The InChIKey is ASXZSKCDFRNIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-26(2)13-19-23(25(30-7-9-32-10-8-30)33-24(19)22(31)14-26)17-5-6-29-21(12-17)18-4-3-16(15-27)11-20(18)28/h3-6,11-12H,7-10,13-14,28H2,1-2H3.
What are the key properties of 3-amino-4-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]benzonitrile?
3-amino-4-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]benzonitrile has a molecular weight of 458.59 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[4-(5,5-dimethyl-2-morpholin-4-yl-7-oxo-4,6-dihydro-1-benzothiophen-3-yl)-2-pyridinyl]benzonitrile is sourced from PubChem (CID 68776067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).