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

C33H45N9O2S — CID 162376033

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

2-amino-N-[amino-[6-(4-cyclopentylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-1,2-dihydropyridin-2-yl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide (PubChem CID 162376033) has the molecular formula C33H45N9O2S and a molecular weight of 631.85 g/mol. Its IUPAC name is 2-amino-N-[amino-[6-(4-cyclopentylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-1,2-dihydropyridin-2-yl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[amino-[6-(4-cyclopentylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-1,2-dihydropyridin-2-yl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide
• PubChem CID: 162376033
• Molecular Formula: C33H45N9O2S
• Molecular Weight: 631.85 g/mol
• Exact Mass: 631.34
• IUPAC Name: 2-amino-N-[amino-[6-(4-cyclopentylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-1,2-dihydropyridin-2-yl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide
• SMILES: C=CC(=O)N1CCN(C2=CC(/C(N)=N/C(=O)C3(C)CCCc4sc(N)c(C#N)c43)NC(N3CCN(C4CCCC4)CC3)=C2)CC1
• InChI: InChI=1S/C33H45N9O2S/c1-3-28(43)42-17-13-40(14-18-42)23-19-25(37-27(20-23)41-15-11-39(12-16-41)22-7-4-5-8-22)30(35)38-32(44)33(2)10-6-9-26-29(33)24(21-34)31(36)45-26/h3,19-20,22,25,37H,1,4-18,36H2,2H3,(H2,35,38,44)
• InChIKey: CPKGZDIPKRKISK-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 147.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.85
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	3
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-cyclopentylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-1,2-dihydropyridin-2-yl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide?

The IUPAC name of 2-amino-N-[amino-[6-(4-cyclopentylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-1,2-dihydropyridin-2-yl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide (CID 162376033) is 2-amino-N-[amino-[6-(4-cyclopentylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-1,2-dihydropyridin-2-yl]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-cyclopentylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-1,2-dihydropyridin-2-yl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide?

The canonical SMILES for 2-amino-N-[amino-[6-(4-cyclopentylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-1,2-dihydropyridin-2-yl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide is C=CC(=O)N1CCN(C2=CC(/C(N)=N/C(=O)C3(C)CCCc4sc(N)c(C#N)c43)NC(N3CCN(C4CCCC4)CC3)=C2)CC1.

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

The InChIKey is CPKGZDIPKRKISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N9O2S/c1-3-28(43)42-17-13-40(14-18-42)23-19-25(37-27(20-23)41-15-11-39(12-16-41)22-7-4-5-8-22)30(35)38-32(44)33(2)10-6-9-26-29(33)24(21-34)31(36)45-26/h3,19-20,22,25,37H,1,4-18,36H2,2H3,(H2,35,38,44).

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

2-amino-N-[amino-[6-(4-cyclopentylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-1,2-dihydropyridin-2-yl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide has a molecular weight of 631.85 g/mol, XLogP of 2.27, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[amino-[6-(4-cyclopentylpiperazin-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-1,2-dihydropyridin-2-yl]methylidene]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxamide is sourced from PubChem (CID 162376033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).