N-[3-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide

C25H25N3O4S2 — CID 54350462

About N-[3-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide

N-[3-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide (PubChem CID 54350462) has the molecular formula C25H25N3O4S2 and a molecular weight of 495.63 g/mol. Its IUPAC name is N-[3-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide
• PubChem CID: 54350462
• Molecular Formula: C25H25N3O4S2
• Molecular Weight: 495.63 g/mol
• Exact Mass: 495.13
• IUPAC Name: N-[3-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide
• SMILES: CCC1SC(=O)N(Cc2cccc(NC(=O)c3cccs3)c2)N=C1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C25H25N3O4S2/c1-4-21-23(17-10-11-19(31-2)20(14-17)32-3)27-28(25(30)34-21)15-16-7-5-8-18(13-16)26-24(29)22-9-6-12-33-22/h5-14,21H,4,15H2,1-3H3,(H,26,29)
• InChIKey: UFITXYDZZCAPTJ-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.63
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide?

The IUPAC name of N-[3-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide (CID 54350462) is N-[3-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[3-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide?

The canonical SMILES for N-[3-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide is CCC1SC(=O)N(Cc2cccc(NC(=O)c3cccs3)c2)N=C1c1ccc(OC)c(OC)c1.

What is the InChIKey of N-[3-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide?

The InChIKey is UFITXYDZZCAPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S2/c1-4-21-23(17-10-11-19(31-2)20(14-17)32-3)27-28(25(30)34-21)15-16-7-5-8-18(13-16)26-24(29)22-9-6-12-33-22/h5-14,21H,4,15H2,1-3H3,(H,26,29).

What are the key properties of N-[3-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide?

N-[3-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide has a molecular weight of 495.63 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 54350462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).