[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

C21H24N2O2S2 — CID 7947716

About [2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (PubChem CID 7947716) has the molecular formula C21H24N2O2S2 and a molecular weight of 400.57 g/mol. Its IUPAC name is [2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.

Molecular Properties

• Compound Name: [2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
• PubChem CID: 7947716
• Molecular Formula: C21H24N2O2S2
• Molecular Weight: 400.57 g/mol
• Exact Mass: 400.13
• IUPAC Name: [2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
• SMILES: COc1ccc(C)cc1/N=C1\SCCCN1C(=O)c1cc2c(s1)CCCC2
• InChI: InChI=1S/C21H24N2O2S2/c1-14-8-9-17(25-2)16(12-14)22-21-23(10-5-11-26-21)20(24)19-13-15-6-3-4-7-18(15)27-19/h8-9,12-13H,3-7,10-11H2,1-2H3/b22-21-
• InChIKey: AFJVKVXQIUFAOI-DQRAZIAOSA-N
• XLogP: 5.21
• TPSA: 41.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.57
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?

The IUPAC name of [2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (CID 7947716) is [2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.

What is the SMILES notation for [2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?

The canonical SMILES for [2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is COc1ccc(C)cc1/N=C1\SCCCN1C(=O)c1cc2c(s1)CCCC2.

What is the InChIKey of [2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?

The InChIKey is AFJVKVXQIUFAOI-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H24N2O2S2/c1-14-8-9-17(25-2)16(12-14)22-21-23(10-5-11-26-21)20(24)19-13-15-6-3-4-7-18(15)27-19/h8-9,12-13H,3-7,10-11H2,1-2H3/b22-21-.

What are the key properties of [2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?

[2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone has a molecular weight of 400.57 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-methoxy-5-methylphenyl)imino-1,3-thiazinan-3-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 7947716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).