N-[[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide

C27H23FN4O3S2 — CID 11671030

About N-[[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide

N-[[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (PubChem CID 11671030) has the molecular formula C27H23FN4O3S2 and a molecular weight of 534.64 g/mol. Its IUPAC name is N-[[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
• PubChem CID: 11671030
• Molecular Formula: C27H23FN4O3S2
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.12
• IUPAC Name: N-[[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
• SMILES: O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(C(=O)N4CCCC4)sc23)c(F)c1
• InChI: InChI=1S/C27H23FN4O3S2/c28-19-15-18(30-27(36)31-24(33)14-17-6-2-1-3-7-17)8-9-21(19)35-22-10-11-29-20-16-23(37-25(20)22)26(34)32-12-4-5-13-32/h1-3,6-11,15-16H,4-5,12-14H2,(H2,30,31,33,36)
• InChIKey: JTRYIRPUUMAXSL-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.64
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?

The IUPAC name of N-[[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (CID 11671030) is N-[[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.

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

The canonical SMILES for N-[[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(C(=O)N4CCCC4)sc23)c(F)c1.

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

The InChIKey is JTRYIRPUUMAXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O3S2/c28-19-15-18(30-27(36)31-24(33)14-17-6-2-1-3-7-17)8-9-21(19)35-22-10-11-29-20-16-23(37-25(20)22)26(34)32-12-4-5-13-32/h1-3,6-11,15-16H,4-5,12-14H2,(H2,30,31,33,36).

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

N-[[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide has a molecular weight of 534.64 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-fluoro-4-[2-(pyrrolidine-1-carbonyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 11671030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).