(6R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methoxyphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide

C28H29N3O5S — CID 92847623

About (6R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methoxyphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide

(6R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methoxyphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide (PubChem CID 92847623) has the molecular formula C28H29N3O5S and a molecular weight of 519.62 g/mol. Its IUPAC name is (6R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methoxyphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: (6R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methoxyphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
• PubChem CID: 92847623
• Molecular Formula: C28H29N3O5S
• Molecular Weight: 519.62 g/mol
• Exact Mass: 519.18
• IUPAC Name: (6R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methoxyphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
• SMILES: COc1ccccc1NC(=O)[C@H]1CC(=O)N(CCc2ccc(OC)c(OC)c2)/C(=N/c2ccccc2)S1
• InChI: InChI=1S/C28H29N3O5S/c1-34-22-12-8-7-11-21(22)30-27(33)25-18-26(32)31(28(37-25)29-20-9-5-4-6-10-20)16-15-19-13-14-23(35-2)24(17-19)36-3/h4-14,17,25H,15-16,18H2,1-3H3,(H,30,33)/b29-28-/t25-/m1/s1
• InChIKey: RQUGQLDVVYVTKH-FRDMNLSBSA-N
• XLogP: 4.92
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.62
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methoxyphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide?

The IUPAC name of (6R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methoxyphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide (CID 92847623) is (6R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methoxyphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide.

What is the SMILES notation for (6R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methoxyphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide?

The canonical SMILES for (6R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methoxyphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide is COc1ccccc1NC(=O)[C@H]1CC(=O)N(CCc2ccc(OC)c(OC)c2)/C(=N/c2ccccc2)S1.

What is the InChIKey of (6R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methoxyphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide?

The InChIKey is RQUGQLDVVYVTKH-FRDMNLSBSA-N. The full InChI is InChI=1S/C28H29N3O5S/c1-34-22-12-8-7-11-21(22)30-27(33)25-18-26(32)31(28(37-25)29-20-9-5-4-6-10-20)16-15-19-13-14-23(35-2)24(17-19)36-3/h4-14,17,25H,15-16,18H2,1-3H3,(H,30,33)/b29-28-/t25-/m1/s1.

What are the key properties of (6R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methoxyphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide?

(6R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methoxyphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide has a molecular weight of 519.62 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methoxyphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 92847623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).