pyridin-3-ylmethyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate

C25H22N4O3S — CID 23648260

About pyridin-3-ylmethyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate

pyridin-3-ylmethyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate (PubChem CID 23648260) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: pyridin-3-ylmethyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate
• PubChem CID: 23648260
• Molecular Formula: C25H22N4O3S
• Molecular Weight: 458.54 g/mol
• Exact Mass: 458.14
• IUPAC Name: pyridin-3-ylmethyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate
• SMILES: Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
• InChI: InChI=1S/C25H22N4O3S/c26-21-10-9-20(23-4-2-12-33-23)13-22(21)29-24(30)19-7-5-17(6-8-19)15-28-25(31)32-16-18-3-1-11-27-14-18/h1-14H,15-16,26H2,(H,28,31)(H,29,30)
• InChIKey: ASIJNKHQTPQFCQ-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 106.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.54
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate?

The IUPAC name of pyridin-3-ylmethyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate (CID 23648260) is pyridin-3-ylmethyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate.

What is the SMILES notation for pyridin-3-ylmethyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate?

The canonical SMILES for pyridin-3-ylmethyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate is Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1.

What is the InChIKey of pyridin-3-ylmethyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate?

The InChIKey is ASIJNKHQTPQFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S/c26-21-10-9-20(23-4-2-12-33-23)13-22(21)29-24(30)19-7-5-17(6-8-19)15-28-25(31)32-16-18-3-1-11-27-14-18/h1-14H,15-16,26H2,(H,28,31)(H,29,30).

What are the key properties of pyridin-3-ylmethyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate?

pyridin-3-ylmethyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate has a molecular weight of 458.54 g/mol, XLogP of 5.07, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for pyridin-3-ylmethyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 23648260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).