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

C32H30FN5O3S2 — CID 24983252

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

N-[[3-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (PubChem CID 24983252) has the molecular formula C32H30FN5O3S2 and a molecular weight of 615.76 g/mol. Its IUPAC name is N-[[3-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]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]furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
• PubChem CID: 24983252
• Molecular Formula: C32H30FN5O3S2
• Molecular Weight: 615.76 g/mol
• Exact Mass: 615.18
• IUPAC Name: N-[[3-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
• SMILES: CN1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(NC(=S)NC(=O)Cc6ccccc6)cc5F)c4s3)o2)CC1
• InChI: InChI=1S/C32H30FN5O3S2/c1-37-13-15-38(16-14-37)20-23-8-10-27(40-23)29-19-25-31(43-29)28(11-12-34-25)41-26-9-7-22(18-24(26)33)35-32(42)36-30(39)17-21-5-3-2-4-6-21/h2-12,18-19H,13-17,20H2,1H3,(H2,35,36,39,42)
• InChIKey: VNZWYNICZIQAPA-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 82.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.76
LogP ≤ 5	6.29
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]furan-2-yl]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]furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (CID 24983252) is N-[[3-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]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]furan-2-yl]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]furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is CN1CCN(Cc2ccc(-c3cc4nccc(Oc5ccc(NC(=S)NC(=O)Cc6ccccc6)cc5F)c4s3)o2)CC1.

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

The InChIKey is VNZWYNICZIQAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN5O3S2/c1-37-13-15-38(16-14-37)20-23-8-10-27(40-23)29-19-25-31(43-29)28(11-12-34-25)41-26-9-7-22(18-24(26)33)35-32(42)36-30(39)17-21-5-3-2-4-6-21/h2-12,18-19H,13-17,20H2,1H3,(H2,35,36,39,42).

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

N-[[3-fluoro-4-[2-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide has a molecular weight of 615.76 g/mol, XLogP of 6.29, 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]furan-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 24983252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).