2-(4-fluorophenyl)-N-[[2-methoxy-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide

C32H30FN5O4S2 — CID 25269561

About 2-(4-fluorophenyl)-N-[[2-methoxy-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide

2-(4-fluorophenyl)-N-[[2-methoxy-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide (PubChem CID 25269561) has the molecular formula C32H30FN5O4S2 and a molecular weight of 631.76 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[[2-methoxy-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-N-[[2-methoxy-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide
• PubChem CID: 25269561
• Molecular Formula: C32H30FN5O4S2
• Molecular Weight: 631.76 g/mol
• Exact Mass: 631.17
• IUPAC Name: 2-(4-fluorophenyl)-N-[[2-methoxy-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide
• SMILES: COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccc(F)cc5)c(OC)c4)c3s2)nc1
• InChI: InChI=1S/C32H30FN5O4S2/c1-40-14-13-34-18-21-5-9-25(36-19-21)29-17-26-31(44-29)27(11-12-35-26)42-23-8-10-24(28(16-23)41-2)37-32(43)38-30(39)15-20-3-6-22(33)7-4-20/h3-12,16-17,19,34H,13-15,18H2,1-2H3,(H2,37,38,39,43)
• InChIKey: WCFYPKFEQSXMNG-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 106.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.76
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[[2-methoxy-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide?

The IUPAC name of 2-(4-fluorophenyl)-N-[[2-methoxy-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide (CID 25269561) is 2-(4-fluorophenyl)-N-[[2-methoxy-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide.

What is the SMILES notation for 2-(4-fluorophenyl)-N-[[2-methoxy-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide?

The canonical SMILES for 2-(4-fluorophenyl)-N-[[2-methoxy-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide is COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccc(F)cc5)c(OC)c4)c3s2)nc1.

What is the InChIKey of 2-(4-fluorophenyl)-N-[[2-methoxy-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide?

The InChIKey is WCFYPKFEQSXMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN5O4S2/c1-40-14-13-34-18-21-5-9-25(36-19-21)29-17-26-31(44-29)27(11-12-35-26)42-23-8-10-24(28(16-23)41-2)37-32(43)38-30(39)15-20-3-6-22(33)7-4-20/h3-12,16-17,19,34H,13-15,18H2,1-2H3,(H2,37,38,39,43).

What are the key properties of 2-(4-fluorophenyl)-N-[[2-methoxy-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide?

2-(4-fluorophenyl)-N-[[2-methoxy-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide has a molecular weight of 631.76 g/mol, XLogP of 6.09, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-N-[[2-methoxy-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]acetamide is sourced from PubChem (CID 25269561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).