ethyl N-[[5-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]phenoxy]-2-pyridinyl]carbamothioyl]carbamate

C26H25N5O4S — CID 86631985

About ethyl N-[[5-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]phenoxy]-2-pyridinyl]carbamothioyl]carbamate

ethyl N-[[5-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]phenoxy]-2-pyridinyl]carbamothioyl]carbamate (PubChem CID 86631985) has the molecular formula C26H25N5O4S and a molecular weight of 503.58 g/mol. Its IUPAC name is ethyl N-[[5-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]phenoxy]-2-pyridinyl]carbamothioyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[[5-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]phenoxy]-2-pyridinyl]carbamothioyl]carbamate
• PubChem CID: 86631985
• Molecular Formula: C26H25N5O4S
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.16
• IUPAC Name: ethyl N-[[5-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]phenoxy]-2-pyridinyl]carbamothioyl]carbamate
• SMILES: CCOC(=O)NC(=S)Nc1ccc(Oc2cccc(NC(=O)c3cccc(C(C)(C)C#N)c3)c2)cn1
• InChI: InChI=1S/C26H25N5O4S/c1-4-34-25(33)31-24(36)30-22-12-11-21(15-28-22)35-20-10-6-9-19(14-20)29-23(32)17-7-5-8-18(13-17)26(2,3)16-27/h5-15H,4H2,1-3H3,(H,29,32)(H2,28,30,31,33,36)
• InChIKey: MHCPIFWSGHONPE-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 125.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[5-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]phenoxy]-2-pyridinyl]carbamothioyl]carbamate?

The IUPAC name of ethyl N-[[5-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]phenoxy]-2-pyridinyl]carbamothioyl]carbamate (CID 86631985) is ethyl N-[[5-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]phenoxy]-2-pyridinyl]carbamothioyl]carbamate.

What is the SMILES notation for ethyl N-[[5-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]phenoxy]-2-pyridinyl]carbamothioyl]carbamate?

The canonical SMILES for ethyl N-[[5-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]phenoxy]-2-pyridinyl]carbamothioyl]carbamate is CCOC(=O)NC(=S)Nc1ccc(Oc2cccc(NC(=O)c3cccc(C(C)(C)C#N)c3)c2)cn1.

What is the InChIKey of ethyl N-[[5-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]phenoxy]-2-pyridinyl]carbamothioyl]carbamate?

The InChIKey is MHCPIFWSGHONPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O4S/c1-4-34-25(33)31-24(36)30-22-12-11-21(15-28-22)35-20-10-6-9-19(14-20)29-23(32)17-7-5-8-18(13-17)26(2,3)16-27/h5-15H,4H2,1-3H3,(H,29,32)(H2,28,30,31,33,36).

What are the key properties of ethyl N-[[5-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]phenoxy]-2-pyridinyl]carbamothioyl]carbamate?

ethyl N-[[5-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]phenoxy]-2-pyridinyl]carbamothioyl]carbamate has a molecular weight of 503.58 g/mol, XLogP of 5.37, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[[5-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]phenoxy]-2-pyridinyl]carbamothioyl]carbamate is sourced from PubChem (CID 86631985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).