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

C29H31N3O5S — CID 6550170

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

(6S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-ethoxyphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide (PubChem CID 6550170) has the molecular formula C29H31N3O5S and a molecular weight of 533.65 g/mol. Its IUPAC name is (6S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-ethoxyphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: (6S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-ethoxyphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
• PubChem CID: 6550170
• Molecular Formula: C29H31N3O5S
• Molecular Weight: 533.65 g/mol
• Exact Mass: 533.20
• IUPAC Name: (6S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-ethoxyphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
• SMILES: CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccc(OC)c(OC)c3)/C(=N/c3ccccc3)S2)c1
• InChI: InChI=1S/C29H31N3O5S/c1-4-37-23-12-8-11-22(18-23)30-28(34)26-19-27(33)32(29(38-26)31-21-9-6-5-7-10-21)16-15-20-13-14-24(35-2)25(17-20)36-3/h5-14,17-18,26H,4,15-16,19H2,1-3H3,(H,30,34)/b31-29-/t26-/m0/s1
• InChIKey: NHXOFBMRYZZUBL-NFMXCSJRSA-N
• XLogP: 5.31
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.65
LogP ≤ 5	5.31
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 (6S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-ethoxyphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide?

The IUPAC name of (6S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-ethoxyphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide (CID 6550170) is (6S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-ethoxyphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide.

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

The canonical SMILES for (6S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-ethoxyphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide is CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccc(OC)c(OC)c3)/C(=N/c3ccccc3)S2)c1.

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

The InChIKey is NHXOFBMRYZZUBL-NFMXCSJRSA-N. The full InChI is InChI=1S/C29H31N3O5S/c1-4-37-23-12-8-11-22(18-23)30-28(34)26-19-27(33)32(29(38-26)31-21-9-6-5-7-10-21)16-15-20-13-14-24(35-2)25(17-20)36-3/h5-14,17-18,26H,4,15-16,19H2,1-3H3,(H,30,34)/b31-29-/t26-/m0/s1.

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

(6S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-ethoxyphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide has a molecular weight of 533.65 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-ethoxyphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 6550170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).