1-[4-[4-amino-7-(3-phenoxyprop-1-ynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea

C30H24N4O2S — CID 18451214

About 1-[4-[4-amino-7-(3-phenoxyprop-1-ynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea

1-[4-[4-amino-7-(3-phenoxyprop-1-ynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea (PubChem CID 18451214) has the molecular formula C30H24N4O2S and a molecular weight of 504.62 g/mol. Its IUPAC name is 1-[4-[4-amino-7-(3-phenoxyprop-1-ynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[4-[4-amino-7-(3-phenoxyprop-1-ynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
• PubChem CID: 18451214
• Molecular Formula: C30H24N4O2S
• Molecular Weight: 504.62 g/mol
• Exact Mass: 504.16
• IUPAC Name: 1-[4-[4-amino-7-(3-phenoxyprop-1-ynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
• SMILES: Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(C#CCOc5ccccc5)cnc(N)c34)cc2)c1
• InChI: InChI=1S/C30H24N4O2S/c1-20-7-5-9-24(17-20)34-30(35)33-23-14-12-21(13-15-23)26-19-37-28-22(18-32-29(31)27(26)28)8-6-16-36-25-10-3-2-4-11-25/h2-5,7,9-15,17-19H,16H2,1H3,(H2,31,32)(H2,33,34,35)
• InChIKey: JKXNTJQXJDPLMJ-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 89.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.62
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-7-(3-phenoxyprop-1-ynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea?

The IUPAC name of 1-[4-[4-amino-7-(3-phenoxyprop-1-ynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea (CID 18451214) is 1-[4-[4-amino-7-(3-phenoxyprop-1-ynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea.

What is the SMILES notation for 1-[4-[4-amino-7-(3-phenoxyprop-1-ynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea?

The canonical SMILES for 1-[4-[4-amino-7-(3-phenoxyprop-1-ynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(C#CCOc5ccccc5)cnc(N)c34)cc2)c1.

What is the InChIKey of 1-[4-[4-amino-7-(3-phenoxyprop-1-ynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea?

The InChIKey is JKXNTJQXJDPLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O2S/c1-20-7-5-9-24(17-20)34-30(35)33-23-14-12-21(13-15-23)26-19-37-28-22(18-32-29(31)27(26)28)8-6-16-36-25-10-3-2-4-11-25/h2-5,7,9-15,17-19H,16H2,1H3,(H2,31,32)(H2,33,34,35).

What are the key properties of 1-[4-[4-amino-7-(3-phenoxyprop-1-ynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea?

1-[4-[4-amino-7-(3-phenoxyprop-1-ynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea has a molecular weight of 504.62 g/mol, XLogP of 6.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-amino-7-(3-phenoxyprop-1-ynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 18451214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).