[C-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)-N-[6-(4-tert-butylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)pyridine-2-carboximidoyl]carbonimidoyl]oxidanium

C32H44N9O2S+ — CID 162375722

About [C-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)-N-[6-(4-tert-butylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)pyridine-2-carboximidoyl]carbonimidoyl]oxidanium

[C-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)-N-[6-(4-tert-butylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)pyridine-2-carboximidoyl]carbonimidoyl]oxidanium (PubChem CID 162375722) has the molecular formula C32H44N9O2S+ and a molecular weight of 618.83 g/mol. Its IUPAC name is [C-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)-N-[6-(4-tert-butylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)pyridine-2-carboximidoyl]carbonimidoyl]oxidanium.

Molecular Properties

• Compound Name: [C-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)-N-[6-(4-tert-butylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)pyridine-2-carboximidoyl]carbonimidoyl]oxidanium
• PubChem CID: 162375722
• Molecular Formula: C32H44N9O2S+
• Molecular Weight: 618.83 g/mol
• Exact Mass: 618.33
• IUPAC Name: [C-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)-N-[6-(4-tert-butylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)pyridine-2-carboximidoyl]carbonimidoyl]oxidanium
• SMILES: [H]/N=C(/N=C(\[OH2+])C1(C)CCCc2sc(N)c(C#N)c21)c1cc(N2CCN(C(=O)C=C)CC2)cc(N2CCN(C(C)(C)C)CC2)n1
• InChI: InChI=1S/C32H43N9O2S/c1-6-26(42)40-12-10-38(11-13-40)21-18-23(36-25(19-21)39-14-16-41(17-15-39)31(2,3)4)28(34)37-30(43)32(5)9-7-8-24-27(32)22(20-33)29(35)44-24/h6,18-19H,1,7-17,35H2,2-5H3,(H2,34,37,43)/p+1
• InChIKey: PWAPDUHTEDKMMA-UHFFFAOYSA-O
• XLogP: 3.09
• TPSA: 151.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.83
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [C-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)-N-[6-(4-tert-butylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)pyridine-2-carboximidoyl]carbonimidoyl]oxidanium?

The IUPAC name of [C-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)-N-[6-(4-tert-butylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)pyridine-2-carboximidoyl]carbonimidoyl]oxidanium (CID 162375722) is [C-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)-N-[6-(4-tert-butylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)pyridine-2-carboximidoyl]carbonimidoyl]oxidanium.

What is the SMILES notation for [C-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)-N-[6-(4-tert-butylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)pyridine-2-carboximidoyl]carbonimidoyl]oxidanium?

The canonical SMILES for [C-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)-N-[6-(4-tert-butylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)pyridine-2-carboximidoyl]carbonimidoyl]oxidanium is [H]/N=C(/N=C(\[OH2+])C1(C)CCCc2sc(N)c(C#N)c21)c1cc(N2CCN(C(=O)C=C)CC2)cc(N2CCN(C(C)(C)C)CC2)n1.

What is the InChIKey of [C-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)-N-[6-(4-tert-butylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)pyridine-2-carboximidoyl]carbonimidoyl]oxidanium?

The InChIKey is PWAPDUHTEDKMMA-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H43N9O2S/c1-6-26(42)40-12-10-38(11-13-40)21-18-23(36-25(19-21)39-14-16-41(17-15-39)31(2,3)4)28(34)37-30(43)32(5)9-7-8-24-27(32)22(20-33)29(35)44-24/h6,18-19H,1,7-17,35H2,2-5H3,(H2,34,37,43)/p+1.

What are the key properties of [C-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)-N-[6-(4-tert-butylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)pyridine-2-carboximidoyl]carbonimidoyl]oxidanium?

[C-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)-N-[6-(4-tert-butylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)pyridine-2-carboximidoyl]carbonimidoyl]oxidanium has a molecular weight of 618.83 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [C-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)-N-[6-(4-tert-butylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)pyridine-2-carboximidoyl]carbonimidoyl]oxidanium is sourced from PubChem (CID 162375722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).