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

C33H30FN5O2S2 — CID 154220531

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

N-[3-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxybenzenecarbothioyl]-2-phenylacetamide (PubChem CID 154220531) has the molecular formula C33H30FN5O2S2 and a molecular weight of 611.77 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]oxybenzenecarbothioyl]-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]oxybenzenecarbothioyl]-2-phenylacetamide
• PubChem CID: 154220531
• Molecular Formula: C33H30FN5O2S2
• Molecular Weight: 611.77 g/mol
• Exact Mass: 611.18
• IUPAC Name: N-[3-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxybenzenecarbothioyl]-2-phenylacetamide
• SMILES: CN1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(C(=S)NC(=O)Cc6ccccc6)cc5F)c4s3)nc2)CC1
• InChI: InChI=1S/C33H30FN5O2S2/c1-38-13-15-39(16-14-38)21-23-7-9-26(36-20-23)30-19-27-32(43-30)29(11-12-35-27)41-28-10-8-24(18-25(28)34)33(42)37-31(40)17-22-5-3-2-4-6-22/h2-12,18-20H,13-17,21H2,1H3,(H,37,40,42)
• InChIKey: WSHBYADQITXYLE-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.77
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
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]oxybenzenecarbothioyl]-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]oxybenzenecarbothioyl]-2-phenylacetamide (CID 154220531) is N-[3-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxybenzenecarbothioyl]-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]oxybenzenecarbothioyl]-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]oxybenzenecarbothioyl]-2-phenylacetamide is CN1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(C(=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]oxybenzenecarbothioyl]-2-phenylacetamide?

The InChIKey is WSHBYADQITXYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN5O2S2/c1-38-13-15-39(16-14-38)21-23-7-9-26(36-20-23)30-19-27-32(43-30)29(11-12-35-27)41-28-10-8-24(18-25(28)34)33(42)37-31(40)17-22-5-3-2-4-6-22/h2-12,18-20H,13-17,21H2,1H3,(H,37,40,42).

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]oxybenzenecarbothioyl]-2-phenylacetamide?

N-[3-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxybenzenecarbothioyl]-2-phenylacetamide has a molecular weight of 611.77 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 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]oxybenzenecarbothioyl]-2-phenylacetamide is sourced from PubChem (CID 154220531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).