(2Z)-2-[5-[(E)-3-amino-1-(2-fluoroethylimino)but-2-en-2-yl]-3-methylidenethiophen-2-ylidene]-N-[5-[1-[2-(azocan-1-yl)ethylamino]propa-1,2-dienyl]-2-methyl-3-pyridinyl]but-3-enamide

C33H43FN6OS — CID 176524195

About (2Z)-2-[5-[(E)-3-amino-1-(2-fluoroethylimino)but-2-en-2-yl]-3-methylidenethiophen-2-ylidene]-N-[5-[1-[2-(azocan-1-yl)ethylamino]propa-1,2-dienyl]-2-methyl-3-pyridinyl]but-3-enamide

(2Z)-2-[5-[(E)-3-amino-1-(2-fluoroethylimino)but-2-en-2-yl]-3-methylidenethiophen-2-ylidene]-N-[5-[1-[2-(azocan-1-yl)ethylamino]propa-1,2-dienyl]-2-methyl-3-pyridinyl]but-3-enamide (PubChem CID 176524195) has the molecular formula C33H43FN6OS and a molecular weight of 590.81 g/mol. Its IUPAC name is (2Z)-2-[5-[(E)-3-amino-1-(2-fluoroethylimino)but-2-en-2-yl]-3-methylidenethiophen-2-ylidene]-N-[5-[1-[2-(azocan-1-yl)ethylamino]propa-1,2-dienyl]-2-methyl-3-pyridinyl]but-3-enamide.

Molecular Properties

• Compound Name: (2Z)-2-[5-[(E)-3-amino-1-(2-fluoroethylimino)but-2-en-2-yl]-3-methylidenethiophen-2-ylidene]-N-[5-[1-[2-(azocan-1-yl)ethylamino]propa-1,2-dienyl]-2-methyl-3-pyridinyl]but-3-enamide
• PubChem CID: 176524195
• Molecular Formula: C33H43FN6OS
• Molecular Weight: 590.81 g/mol
• Exact Mass: 590.32
• IUPAC Name: (2Z)-2-[5-[(E)-3-amino-1-(2-fluoroethylimino)but-2-en-2-yl]-3-methylidenethiophen-2-ylidene]-N-[5-[1-[2-(azocan-1-yl)ethylamino]propa-1,2-dienyl]-2-methyl-3-pyridinyl]but-3-enamide
• SMILES: C=C=C(NCCN1CCCCCCC1)c1cnc(C)c(NC(=O)/C(C=C)=c2\sc(C(/C=N/CCF)=C(\C)N)cc2=C)c1
• InChI: InChI=1S/C33H43FN6OS/c1-6-27(32-23(3)19-31(42-32)28(24(4)35)22-36-14-13-34)33(41)39-30-20-26(21-38-25(30)5)29(7-2)37-15-18-40-16-11-9-8-10-12-17-40/h6,19-22,37H,1-3,8-18,35H2,4-5H3,(H,39,41)/b28-24+,32-27-,36-22+
• InChIKey: XJFUGTMTBVBHAL-XCNMPXQQSA-N
• XLogP: 4.55
• TPSA: 95.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.81
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[5-[(E)-3-amino-1-(2-fluoroethylimino)but-2-en-2-yl]-3-methylidenethiophen-2-ylidene]-N-[5-[1-[2-(azocan-1-yl)ethylamino]propa-1,2-dienyl]-2-methyl-3-pyridinyl]but-3-enamide?

The IUPAC name of (2Z)-2-[5-[(E)-3-amino-1-(2-fluoroethylimino)but-2-en-2-yl]-3-methylidenethiophen-2-ylidene]-N-[5-[1-[2-(azocan-1-yl)ethylamino]propa-1,2-dienyl]-2-methyl-3-pyridinyl]but-3-enamide (CID 176524195) is (2Z)-2-[5-[(E)-3-amino-1-(2-fluoroethylimino)but-2-en-2-yl]-3-methylidenethiophen-2-ylidene]-N-[5-[1-[2-(azocan-1-yl)ethylamino]propa-1,2-dienyl]-2-methyl-3-pyridinyl]but-3-enamide.

What is the SMILES notation for (2Z)-2-[5-[(E)-3-amino-1-(2-fluoroethylimino)but-2-en-2-yl]-3-methylidenethiophen-2-ylidene]-N-[5-[1-[2-(azocan-1-yl)ethylamino]propa-1,2-dienyl]-2-methyl-3-pyridinyl]but-3-enamide?

The canonical SMILES for (2Z)-2-[5-[(E)-3-amino-1-(2-fluoroethylimino)but-2-en-2-yl]-3-methylidenethiophen-2-ylidene]-N-[5-[1-[2-(azocan-1-yl)ethylamino]propa-1,2-dienyl]-2-methyl-3-pyridinyl]but-3-enamide is C=C=C(NCCN1CCCCCCC1)c1cnc(C)c(NC(=O)/C(C=C)=c2\sc(C(/C=N/CCF)=C(\C)N)cc2=C)c1.

What is the InChIKey of (2Z)-2-[5-[(E)-3-amino-1-(2-fluoroethylimino)but-2-en-2-yl]-3-methylidenethiophen-2-ylidene]-N-[5-[1-[2-(azocan-1-yl)ethylamino]propa-1,2-dienyl]-2-methyl-3-pyridinyl]but-3-enamide?

The InChIKey is XJFUGTMTBVBHAL-XCNMPXQQSA-N. The full InChI is InChI=1S/C33H43FN6OS/c1-6-27(32-23(3)19-31(42-32)28(24(4)35)22-36-14-13-34)33(41)39-30-20-26(21-38-25(30)5)29(7-2)37-15-18-40-16-11-9-8-10-12-17-40/h6,19-22,37H,1-3,8-18,35H2,4-5H3,(H,39,41)/b28-24+,32-27-,36-22+.

What are the key properties of (2Z)-2-[5-[(E)-3-amino-1-(2-fluoroethylimino)but-2-en-2-yl]-3-methylidenethiophen-2-ylidene]-N-[5-[1-[2-(azocan-1-yl)ethylamino]propa-1,2-dienyl]-2-methyl-3-pyridinyl]but-3-enamide?

(2Z)-2-[5-[(E)-3-amino-1-(2-fluoroethylimino)but-2-en-2-yl]-3-methylidenethiophen-2-ylidene]-N-[5-[1-[2-(azocan-1-yl)ethylamino]propa-1,2-dienyl]-2-methyl-3-pyridinyl]but-3-enamide has a molecular weight of 590.81 g/mol, XLogP of 4.55, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[5-[(E)-3-amino-1-(2-fluoroethylimino)but-2-en-2-yl]-3-methylidenethiophen-2-ylidene]-N-[5-[1-[2-(azocan-1-yl)ethylamino]propa-1,2-dienyl]-2-methyl-3-pyridinyl]but-3-enamide is sourced from PubChem (CID 176524195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).