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

C27H23N5OS — CID 18451144

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

1-[4-[4-amino-7-(3-aminophenyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea (PubChem CID 18451144) has the molecular formula C27H23N5OS and a molecular weight of 465.58 g/mol. Its IUPAC name is 1-[4-[4-amino-7-(3-aminophenyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[4-[4-amino-7-(3-aminophenyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
• PubChem CID: 18451144
• Molecular Formula: C27H23N5OS
• Molecular Weight: 465.58 g/mol
• Exact Mass: 465.16
• IUPAC Name: 1-[4-[4-amino-7-(3-aminophenyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
• SMILES: Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5cccc(N)c5)cnc(N)c34)cc2)c1
• InChI: InChI=1S/C27H23N5OS/c1-16-4-2-7-21(12-16)32-27(33)31-20-10-8-17(9-11-20)23-15-34-25-22(14-30-26(29)24(23)25)18-5-3-6-19(28)13-18/h2-15H,28H2,1H3,(H2,29,30)(H2,31,32,33)
• InChIKey: YQPPRBGITNYZHI-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 106.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.58
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-amino-7-(3-aminophenyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea (CID 18451144) is 1-[4-[4-amino-7-(3-aminophenyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea.

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

The canonical SMILES for 1-[4-[4-amino-7-(3-aminophenyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5cccc(N)c5)cnc(N)c34)cc2)c1.

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

The InChIKey is YQPPRBGITNYZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5OS/c1-16-4-2-7-21(12-16)32-27(33)31-20-10-8-17(9-11-20)23-15-34-25-22(14-30-26(29)24(23)25)18-5-3-6-19(28)13-18/h2-15H,28H2,1H3,(H2,29,30)(H2,31,32,33).

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

1-[4-[4-amino-7-(3-aminophenyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea has a molecular weight of 465.58 g/mol, XLogP of 6.75, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-amino-7-(3-aminophenyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 18451144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).