N-[[3-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide

C33H31FN6O2S2 — CID 16717868

About N-[[3-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide

N-[[3-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (PubChem CID 16717868) has the molecular formula C33H31FN6O2S2 and a molecular weight of 626.78 g/mol. Its IUPAC name is N-[[3-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[[3-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
• PubChem CID: 16717868
• Molecular Formula: C33H31FN6O2S2
• Molecular Weight: 626.78 g/mol
• Exact Mass: 626.19
• IUPAC Name: N-[[3-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
• SMILES: CN1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(NC(=S)NC(=O)Cc6ccccc6)cc5F)c4s3)nc2)CC1
• InChI: InChI=1S/C33H31FN6O2S2/c1-39-13-15-40(16-14-39)21-23-7-9-26(36-20-23)30-19-27-32(44-30)29(11-12-35-27)42-28-10-8-24(18-25(28)34)37-33(43)38-31(41)17-22-5-3-2-4-6-22/h2-12,18-20H,13-17,21H2,1H3,(H2,37,38,41,43)
• InChIKey: PRALKCFLEKGQFE-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.78
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?

The IUPAC name of N-[[3-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (CID 16717868) is N-[[3-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.

What is the SMILES notation for N-[[3-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?

The canonical SMILES for N-[[3-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is CN1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(NC(=S)NC(=O)Cc6ccccc6)cc5F)c4s3)nc2)CC1.

What is the InChIKey of N-[[3-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?

The InChIKey is PRALKCFLEKGQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN6O2S2/c1-39-13-15-40(16-14-39)21-23-7-9-26(36-20-23)30-19-27-32(44-30)29(11-12-35-27)42-28-10-8-24(18-25(28)34)37-33(43)38-31(41)17-22-5-3-2-4-6-22/h2-12,18-20H,13-17,21H2,1H3,(H2,37,38,41,43).

What are the key properties of N-[[3-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?

N-[[3-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide has a molecular weight of 626.78 g/mol, XLogP of 6.09, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 16717868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).