2-(4-carboxy-2-pyridinyl)-6-[4-[5-[(Z)-4,4,4-trifluoro-3-imino-1-(methylamino)but-1-enyl]thieno[3,2-b]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid

C28H18F3N5O4S2 — CID 145055128

About 2-(4-carboxy-2-pyridinyl)-6-[4-[5-[(Z)-4,4,4-trifluoro-3-imino-1-(methylamino)but-1-enyl]thieno[3,2-b]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid

2-(4-carboxy-2-pyridinyl)-6-[4-[5-[(Z)-4,4,4-trifluoro-3-imino-1-(methylamino)but-1-enyl]thieno[3,2-b]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid (PubChem CID 145055128) has the molecular formula C28H18F3N5O4S2 and a molecular weight of 609.61 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)-6-[4-[5-[(Z)-4,4,4-trifluoro-3-imino-1-(methylamino)but-1-enyl]thieno[3,2-b]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-(4-carboxy-2-pyridinyl)-6-[4-[5-[(Z)-4,4,4-trifluoro-3-imino-1-(methylamino)but-1-enyl]thieno[3,2-b]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid
• PubChem CID: 145055128
• Molecular Formula: C28H18F3N5O4S2
• Molecular Weight: 609.61 g/mol
• Exact Mass: 609.08
• IUPAC Name: 2-(4-carboxy-2-pyridinyl)-6-[4-[5-[(Z)-4,4,4-trifluoro-3-imino-1-(methylamino)but-1-enyl]thieno[3,2-b]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid
• SMILES: [H]/N=C(/C=C(\NC)c1cc2sc(-c3ccnc(-c4cc(C(=O)O)cc(-c5cc(C(=O)O)ccn5)n4)c3)cc2s1)C(F)(F)F
• InChI: InChI=1S/C28H18F3N5O4S2/c1-33-20(10-25(32)28(29,30)31)22-12-24-23(42-22)11-21(41-24)13-2-4-34-16(6-13)18-8-15(27(39)40)9-19(36-18)17-7-14(26(37)38)3-5-35-17/h2-12,32-33H,1H3,(H,37,38)(H,39,40)/b20-10-,32-25-
• InChIKey: GBLJCQKONUVFEL-WFHBUSCWSA-N
• XLogP: 6.69
• TPSA: 149.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.61
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-[(Z)-4,4,4-trifluoro-3-imino-1-(methylamino)but-1-enyl]thieno[3,2-b]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid?

The IUPAC name of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-[(Z)-4,4,4-trifluoro-3-imino-1-(methylamino)but-1-enyl]thieno[3,2-b]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid (CID 145055128) is 2-(4-carboxy-2-pyridinyl)-6-[4-[5-[(Z)-4,4,4-trifluoro-3-imino-1-(methylamino)but-1-enyl]thieno[3,2-b]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid.

What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)-6-[4-[5-[(Z)-4,4,4-trifluoro-3-imino-1-(methylamino)but-1-enyl]thieno[3,2-b]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid?

The canonical SMILES for 2-(4-carboxy-2-pyridinyl)-6-[4-[5-[(Z)-4,4,4-trifluoro-3-imino-1-(methylamino)but-1-enyl]thieno[3,2-b]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid is [H]/N=C(/C=C(\NC)c1cc2sc(-c3ccnc(-c4cc(C(=O)O)cc(-c5cc(C(=O)O)ccn5)n4)c3)cc2s1)C(F)(F)F.

What is the InChIKey of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-[(Z)-4,4,4-trifluoro-3-imino-1-(methylamino)but-1-enyl]thieno[3,2-b]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid?

The InChIKey is GBLJCQKONUVFEL-WFHBUSCWSA-N. The full InChI is InChI=1S/C28H18F3N5O4S2/c1-33-20(10-25(32)28(29,30)31)22-12-24-23(42-22)11-21(41-24)13-2-4-34-16(6-13)18-8-15(27(39)40)9-19(36-18)17-7-14(26(37)38)3-5-35-17/h2-12,32-33H,1H3,(H,37,38)(H,39,40)/b20-10-,32-25-.

What are the key properties of 2-(4-carboxy-2-pyridinyl)-6-[4-[5-[(Z)-4,4,4-trifluoro-3-imino-1-(methylamino)but-1-enyl]thieno[3,2-b]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid?

2-(4-carboxy-2-pyridinyl)-6-[4-[5-[(Z)-4,4,4-trifluoro-3-imino-1-(methylamino)but-1-enyl]thieno[3,2-b]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid has a molecular weight of 609.61 g/mol, XLogP of 6.69, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-carboxy-2-pyridinyl)-6-[4-[5-[(Z)-4,4,4-trifluoro-3-imino-1-(methylamino)but-1-enyl]thieno[3,2-b]thiophen-2-yl]-2-pyridinyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 145055128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).