N-[methoxy-[4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide

C27H23N5O3S2 — CID 87542477

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

N-[methoxy-[4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (PubChem CID 87542477) has the molecular formula C27H23N5O3S2 and a molecular weight of 529.65 g/mol. Its IUPAC name is N-[methoxy-[4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[methoxy-[4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
• PubChem CID: 87542477
• Molecular Formula: C27H23N5O3S2
• Molecular Weight: 529.65 g/mol
• Exact Mass: 529.12
• IUPAC Name: N-[methoxy-[4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
• SMILES: CON(C(=S)NC(=O)Cc1ccccc1)c1ccc(Oc2ccnc3cc(-c4nccn4C)sc23)cc1
• InChI: InChI=1S/C27H23N5O3S2/c1-31-15-14-29-26(31)23-17-21-25(37-23)22(12-13-28-21)35-20-10-8-19(9-11-20)32(34-2)27(36)30-24(33)16-18-6-4-3-5-7-18/h3-15,17H,16H2,1-2H3,(H,30,33,36)
• InChIKey: JGCXQTIDBZSEJV-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.65
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[methoxy-[4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?

The IUPAC name of N-[methoxy-[4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (CID 87542477) is N-[methoxy-[4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.

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

The canonical SMILES for N-[methoxy-[4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is CON(C(=S)NC(=O)Cc1ccccc1)c1ccc(Oc2ccnc3cc(-c4nccn4C)sc23)cc1.

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

The InChIKey is JGCXQTIDBZSEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O3S2/c1-31-15-14-29-26(31)23-17-21-25(37-23)22(12-13-28-21)35-20-10-8-19(9-11-20)32(34-2)27(36)30-24(33)16-18-6-4-3-5-7-18/h3-15,17H,16H2,1-2H3,(H,30,33,36).

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

N-[methoxy-[4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide has a molecular weight of 529.65 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[methoxy-[4-[2-(1-methylimidazol-2-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 87542477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).