2-(3,4-dimethoxyphenyl)-N-[[4-(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]-N-methylethanamine

C30H32N2O3S — CID 10767717

About 2-(3,4-dimethoxyphenyl)-N-[[4-(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]-N-methylethanamine

2-(3,4-dimethoxyphenyl)-N-[[4-(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]-N-methylethanamine (PubChem CID 10767717) has the molecular formula C30H32N2O3S and a molecular weight of 500.66 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[[4-(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]-N-methylethanamine.

Molecular Properties

• Compound Name: 2-(3,4-dimethoxyphenyl)-N-[[4-(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]-N-methylethanamine
• PubChem CID: 10767717
• Molecular Formula: C30H32N2O3S
• Molecular Weight: 500.66 g/mol
• Exact Mass: 500.21
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-N-[[4-(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]-N-methylethanamine
• SMILES: COc1ccc(C2Sc3ccccc3-n3c(CN(C)CCc4ccc(OC)c(OC)c4)ccc32)cc1
• InChI: InChI=1S/C30H32N2O3S/c1-31(18-17-21-9-16-27(34-3)28(19-21)35-4)20-23-12-15-26-30(22-10-13-24(33-2)14-11-22)36-29-8-6-5-7-25(29)32(23)26/h5-16,19,30H,17-18,20H2,1-4H3
• InChIKey: KIYASJXFIUZQLU-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 35.86 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.66
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[[4-(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]-N-methylethanamine?

The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[[4-(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]-N-methylethanamine (CID 10767717) is 2-(3,4-dimethoxyphenyl)-N-[[4-(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]-N-methylethanamine.

What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-[[4-(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]-N-methylethanamine?

The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[[4-(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]-N-methylethanamine is COc1ccc(C2Sc3ccccc3-n3c(CN(C)CCc4ccc(OC)c(OC)c4)ccc32)cc1.

What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[[4-(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]-N-methylethanamine?

The InChIKey is KIYASJXFIUZQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O3S/c1-31(18-17-21-9-16-27(34-3)28(19-21)35-4)20-23-12-15-26-30(22-10-13-24(33-2)14-11-22)36-29-8-6-5-7-25(29)32(23)26/h5-16,19,30H,17-18,20H2,1-4H3.

What are the key properties of 2-(3,4-dimethoxyphenyl)-N-[[4-(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]-N-methylethanamine?

2-(3,4-dimethoxyphenyl)-N-[[4-(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]-N-methylethanamine has a molecular weight of 500.66 g/mol, XLogP of 6.37, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethoxyphenyl)-N-[[4-(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]-N-methylethanamine is sourced from PubChem (CID 10767717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).