N-[[4-[2-[(Z)-2-[(2-amino-2-oxoethyl)amino]-1-(methylamino)ethenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(2-methoxyphenyl)acetamide

C28H27FN6O4S2 — CID 89033146

About N-[[4-[2-[(Z)-2-[(2-amino-2-oxoethyl)amino]-1-(methylamino)ethenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(2-methoxyphenyl)acetamide

N-[[4-[2-[(Z)-2-[(2-amino-2-oxoethyl)amino]-1-(methylamino)ethenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(2-methoxyphenyl)acetamide (PubChem CID 89033146) has the molecular formula C28H27FN6O4S2 and a molecular weight of 594.69 g/mol. Its IUPAC name is N-[[4-[2-[(Z)-2-[(2-amino-2-oxoethyl)amino]-1-(methylamino)ethenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(2-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-[[4-[2-[(Z)-2-[(2-amino-2-oxoethyl)amino]-1-(methylamino)ethenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(2-methoxyphenyl)acetamide
• PubChem CID: 89033146
• Molecular Formula: C28H27FN6O4S2
• Molecular Weight: 594.69 g/mol
• Exact Mass: 594.15
• IUPAC Name: N-[[4-[2-[(Z)-2-[(2-amino-2-oxoethyl)amino]-1-(methylamino)ethenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(2-methoxyphenyl)acetamide
• SMILES: CN/C(=C\NCC(N)=O)c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4OC)cc3F)c2s1
• InChI: InChI=1S/C28H27FN6O4S2/c1-31-20(14-32-15-25(30)36)24-13-19-27(41-24)23(9-10-33-19)39-22-8-7-17(12-18(22)29)34-28(40)35-26(37)11-16-5-3-4-6-21(16)38-2/h3-10,12-14,31-32H,11,15H2,1-2H3,(H2,30,36)(H2,34,35,37,40)/b20-14-
• InChIKey: SEKCKEIEJHLRLS-ZHZULCJRSA-N
• XLogP: 3.88
• TPSA: 139.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.69
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[(Z)-2-[(2-amino-2-oxoethyl)amino]-1-(methylamino)ethenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(2-methoxyphenyl)acetamide?

The IUPAC name of N-[[4-[2-[(Z)-2-[(2-amino-2-oxoethyl)amino]-1-(methylamino)ethenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(2-methoxyphenyl)acetamide (CID 89033146) is N-[[4-[2-[(Z)-2-[(2-amino-2-oxoethyl)amino]-1-(methylamino)ethenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(2-methoxyphenyl)acetamide.

What is the SMILES notation for N-[[4-[2-[(Z)-2-[(2-amino-2-oxoethyl)amino]-1-(methylamino)ethenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(2-methoxyphenyl)acetamide?

The canonical SMILES for N-[[4-[2-[(Z)-2-[(2-amino-2-oxoethyl)amino]-1-(methylamino)ethenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(2-methoxyphenyl)acetamide is CN/C(=C\NCC(N)=O)c1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4OC)cc3F)c2s1.

What is the InChIKey of N-[[4-[2-[(Z)-2-[(2-amino-2-oxoethyl)amino]-1-(methylamino)ethenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(2-methoxyphenyl)acetamide?

The InChIKey is SEKCKEIEJHLRLS-ZHZULCJRSA-N. The full InChI is InChI=1S/C28H27FN6O4S2/c1-31-20(14-32-15-25(30)36)24-13-19-27(41-24)23(9-10-33-19)39-22-8-7-17(12-18(22)29)34-28(40)35-26(37)11-16-5-3-4-6-21(16)38-2/h3-10,12-14,31-32H,11,15H2,1-2H3,(H2,30,36)(H2,34,35,37,40)/b20-14-.

What are the key properties of N-[[4-[2-[(Z)-2-[(2-amino-2-oxoethyl)amino]-1-(methylamino)ethenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(2-methoxyphenyl)acetamide?

N-[[4-[2-[(Z)-2-[(2-amino-2-oxoethyl)amino]-1-(methylamino)ethenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(2-methoxyphenyl)acetamide has a molecular weight of 594.69 g/mol, XLogP of 3.88, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[2-[(Z)-2-[(2-amino-2-oxoethyl)amino]-1-(methylamino)ethenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]carbamothioyl]-2-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 89033146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).