2-amino-N-[amino-[6-(4-ethyl-3,5-dimethylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide

C32H43N9O2S — CID 162376160

About 2-amino-N-[amino-[6-(4-ethyl-3,5-dimethylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide

2-amino-N-[amino-[6-(4-ethyl-3,5-dimethylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide (PubChem CID 162376160) has the molecular formula C32H43N9O2S and a molecular weight of 617.82 g/mol. Its IUPAC name is 2-amino-N-[amino-[6-(4-ethyl-3,5-dimethylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[amino-[6-(4-ethyl-3,5-dimethylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide
• PubChem CID: 162376160
• Molecular Formula: C32H43N9O2S
• Molecular Weight: 617.82 g/mol
• Exact Mass: 617.33
• IUPAC Name: 2-amino-N-[amino-[6-(4-ethyl-3,5-dimethylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide
• SMILES: C=CC(=O)N1CCN(c2cc(/C(N)=N/C(=O)C3(C)CCCc4sc(N)c(C#N)c43)nc(N3CC(C)N(CC)C(C)C3)c2)CC1
• InChI: InChI=1S/C32H43N9O2S/c1-6-27(42)39-13-11-38(12-14-39)22-15-24(36-26(16-22)40-18-20(3)41(7-2)21(4)19-40)29(34)37-31(43)32(5)10-8-9-25-28(32)23(17-33)30(35)44-25/h6,15-16,20-21H,1,7-14,18-19,35H2,2-5H3,(H2,34,37,43)
• InChIKey: YZYCDYFYBKODGI-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 148.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.82
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 2-amino-N-[amino-[6-(4-ethyl-3,5-dimethylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide?

The IUPAC name of 2-amino-N-[amino-[6-(4-ethyl-3,5-dimethylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide (CID 162376160) is 2-amino-N-[amino-[6-(4-ethyl-3,5-dimethylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide.

What is the SMILES notation for 2-amino-N-[amino-[6-(4-ethyl-3,5-dimethylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide?

The canonical SMILES for 2-amino-N-[amino-[6-(4-ethyl-3,5-dimethylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide is C=CC(=O)N1CCN(c2cc(/C(N)=N/C(=O)C3(C)CCCc4sc(N)c(C#N)c43)nc(N3CC(C)N(CC)C(C)C3)c2)CC1.

What is the InChIKey of 2-amino-N-[amino-[6-(4-ethyl-3,5-dimethylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide?

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

What are the key properties of 2-amino-N-[amino-[6-(4-ethyl-3,5-dimethylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide?

2-amino-N-[amino-[6-(4-ethyl-3,5-dimethylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide has a molecular weight of 617.82 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[amino-[6-(4-ethyl-3,5-dimethylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide is sourced from PubChem (CID 162376160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).