2-amino-4-[3-[3-[2-(dimethylamino)ethoxy]-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

C29H35N7O3S — CID 168833422

About 2-amino-4-[3-[3-[2-(dimethylamino)ethoxy]-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

2-amino-4-[3-[3-[2-(dimethylamino)ethoxy]-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (PubChem CID 168833422) has the molecular formula C29H35N7O3S and a molecular weight of 561.71 g/mol. Its IUPAC name is 2-amino-4-[3-[3-[2-(dimethylamino)ethoxy]-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[3-[3-[2-(dimethylamino)ethoxy]-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
• PubChem CID: 168833422
• Molecular Formula: C29H35N7O3S
• Molecular Weight: 561.71 g/mol
• Exact Mass: 561.25
• IUPAC Name: 2-amino-4-[3-[3-[2-(dimethylamino)ethoxy]-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
• SMILES: C=CC(=O)N1CCN(c2cc(OCCN(C)C)cc(-c3noc(C4(C)CCCc5sc(N)c(C#N)c54)n3)c2)CC1
• InChI: InChI=1S/C29H35N7O3S/c1-5-24(37)36-11-9-35(10-12-36)20-15-19(16-21(17-20)38-14-13-34(3)4)27-32-28(39-33-27)29(2)8-6-7-23-25(29)22(18-30)26(31)40-23/h5,15-17H,1,6-14,31H2,2-4H3
• InChIKey: WGEGRLVCQVAQFJ-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 124.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.71
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-[3-[2-(dimethylamino)ethoxy]-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[3-[3-[2-(dimethylamino)ethoxy]-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (CID 168833422) is 2-amino-4-[3-[3-[2-(dimethylamino)ethoxy]-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[3-[3-[2-(dimethylamino)ethoxy]-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[3-[3-[2-(dimethylamino)ethoxy]-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is C=CC(=O)N1CCN(c2cc(OCCN(C)C)cc(-c3noc(C4(C)CCCc5sc(N)c(C#N)c54)n3)c2)CC1.

What is the InChIKey of 2-amino-4-[3-[3-[2-(dimethylamino)ethoxy]-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?

The InChIKey is WGEGRLVCQVAQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O3S/c1-5-24(37)36-11-9-35(10-12-36)20-15-19(16-21(17-20)38-14-13-34(3)4)27-32-28(39-33-27)29(2)8-6-7-23-25(29)22(18-30)26(31)40-23/h5,15-17H,1,6-14,31H2,2-4H3.

What are the key properties of 2-amino-4-[3-[3-[2-(dimethylamino)ethoxy]-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?

2-amino-4-[3-[3-[2-(dimethylamino)ethoxy]-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile has a molecular weight of 561.71 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[3-[3-[2-(dimethylamino)ethoxy]-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 168833422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).