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

C34H35FN6O2S2 — CID 157330290

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;methane

N-[[3-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide;methane (PubChem CID 157330290) has the molecular formula C34H35FN6O2S2 and a molecular weight of 642.83 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;methane.

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;methane
• PubChem CID: 157330290
• Molecular Formula: C34H35FN6O2S2
• Molecular Weight: 642.83 g/mol
• Exact Mass: 642.22
• 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;methane
• SMILES: C.CN1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(NC(=S)NC(=O)Cc6ccccc6)cc5F)c4s3)nc2)CC1
• InChI: InChI=1S/C33H31FN6O2S2.CH4/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);1H4
• InChIKey: BFFAVRCKXWGSCS-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.83
LogP ≤ 5	6.73
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;methane?

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;methane (CID 157330290) 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;methane.

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;methane?

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;methane is C.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;methane?

The InChIKey is BFFAVRCKXWGSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN6O2S2.CH4/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);1H4.

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;methane?

N-[[3-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide;methane has a molecular weight of 642.83 g/mol, XLogP of 6.73, 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;methane is sourced from PubChem (CID 157330290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).