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

C31H37N7O3S — CID 168833631

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

2-amino-4-methyl-4-[3-[3-(4-prop-2-enoylpiperazin-1-yl)-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (PubChem CID 168833631) has the molecular formula C31H37N7O3S and a molecular weight of 587.75 g/mol. Its IUPAC name is 2-amino-4-methyl-4-[3-[3-(4-prop-2-enoylpiperazin-1-yl)-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-methyl-4-[3-[3-(4-prop-2-enoylpiperazin-1-yl)-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
• PubChem CID: 168833631
• Molecular Formula: C31H37N7O3S
• Molecular Weight: 587.75 g/mol
• Exact Mass: 587.27
• IUPAC Name: 2-amino-4-methyl-4-[3-[3-(4-prop-2-enoylpiperazin-1-yl)-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
• SMILES: C=CC(=O)N1CCN(c2cc(OCCN3CCCC3)cc(-c3noc(C4(C)CCCc5sc(N)c(C#N)c54)n3)c2)CC1
• InChI: InChI=1S/C31H37N7O3S/c1-3-26(39)38-13-11-37(12-14-38)22-17-21(18-23(19-22)40-16-15-36-9-4-5-10-36)29-34-30(41-35-29)31(2)8-6-7-25-27(31)24(20-32)28(33)42-25/h3,17-19H,1,4-16,33H2,2H3
• InChIKey: NIPVCMDSCMGMHQ-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 124.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.75
LogP ≤ 5	4.20
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-methyl-4-[3-[3-(4-prop-2-enoylpiperazin-1-yl)-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-methyl-4-[3-[3-(4-prop-2-enoylpiperazin-1-yl)-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (CID 168833631) is 2-amino-4-methyl-4-[3-[3-(4-prop-2-enoylpiperazin-1-yl)-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.

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

The canonical SMILES for 2-amino-4-methyl-4-[3-[3-(4-prop-2-enoylpiperazin-1-yl)-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is C=CC(=O)N1CCN(c2cc(OCCN3CCCC3)cc(-c3noc(C4(C)CCCc5sc(N)c(C#N)c54)n3)c2)CC1.

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

The InChIKey is NIPVCMDSCMGMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O3S/c1-3-26(39)38-13-11-37(12-14-38)22-17-21(18-23(19-22)40-16-15-36-9-4-5-10-36)29-34-30(41-35-29)31(2)8-6-7-25-27(31)24(20-32)28(33)42-25/h3,17-19H,1,4-16,33H2,2H3.

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

2-amino-4-methyl-4-[3-[3-(4-prop-2-enoylpiperazin-1-yl)-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile has a molecular weight of 587.75 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-methyl-4-[3-[3-(4-prop-2-enoylpiperazin-1-yl)-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 168833631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).