(2R)-2-benzylsulfanyl-N-[(Z)-[4-bromo-1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide

C25H28BrN3OS — CID 92663520

About (2R)-2-benzylsulfanyl-N-[(Z)-[4-bromo-1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide

(2R)-2-benzylsulfanyl-N-[(Z)-[4-bromo-1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide (PubChem CID 92663520) has the molecular formula C25H28BrN3OS and a molecular weight of 498.49 g/mol. Its IUPAC name is (2R)-2-benzylsulfanyl-N-[(Z)-[4-bromo-1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide.

Molecular Properties

• Compound Name: (2R)-2-benzylsulfanyl-N-[(Z)-[4-bromo-1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide
• PubChem CID: 92663520
• Molecular Formula: C25H28BrN3OS
• Molecular Weight: 498.49 g/mol
• Exact Mass: 497.11
• IUPAC Name: (2R)-2-benzylsulfanyl-N-[(Z)-[4-bromo-1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide
• SMILES: Cc1ccc(C)c(-n2c(C)c(Br)c(/C=N\NC(=O)[C@@H](C)SCc3ccccc3)c2C)c1
• InChI: InChI=1S/C25H28BrN3OS/c1-16-11-12-17(2)23(13-16)29-18(3)22(24(26)19(29)4)14-27-28-25(30)20(5)31-15-21-9-7-6-8-10-21/h6-14,20H,15H2,1-5H3,(H,28,30)/b27-14-/t20-/m1/s1
• InChIKey: ROJSVZFTKDPQLZ-KBEBEBKOSA-N
• XLogP: 6.25
• TPSA: 46.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.49
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzylsulfanyl-N-[(Z)-[4-bromo-1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide?

The IUPAC name of (2R)-2-benzylsulfanyl-N-[(Z)-[4-bromo-1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide (CID 92663520) is (2R)-2-benzylsulfanyl-N-[(Z)-[4-bromo-1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide.

What is the SMILES notation for (2R)-2-benzylsulfanyl-N-[(Z)-[4-bromo-1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide?

The canonical SMILES for (2R)-2-benzylsulfanyl-N-[(Z)-[4-bromo-1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide is Cc1ccc(C)c(-n2c(C)c(Br)c(/C=N\NC(=O)[C@@H](C)SCc3ccccc3)c2C)c1.

What is the InChIKey of (2R)-2-benzylsulfanyl-N-[(Z)-[4-bromo-1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide?

The InChIKey is ROJSVZFTKDPQLZ-KBEBEBKOSA-N. The full InChI is InChI=1S/C25H28BrN3OS/c1-16-11-12-17(2)23(13-16)29-18(3)22(24(26)19(29)4)14-27-28-25(30)20(5)31-15-21-9-7-6-8-10-21/h6-14,20H,15H2,1-5H3,(H,28,30)/b27-14-/t20-/m1/s1.

What are the key properties of (2R)-2-benzylsulfanyl-N-[(Z)-[4-bromo-1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide?

(2R)-2-benzylsulfanyl-N-[(Z)-[4-bromo-1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide has a molecular weight of 498.49 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-benzylsulfanyl-N-[(Z)-[4-bromo-1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide is sourced from PubChem (CID 92663520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).