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

C31H34N2O4S — CID 10816067

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

2-(3,4-dimethoxyphenyl)-N-[[4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]-N-methylethanamine (PubChem CID 10816067) has the molecular formula C31H34N2O4S and a molecular weight of 530.69 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[[4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]-N-methylethanamine.

Molecular Properties

• Compound Name: 2-(3,4-dimethoxyphenyl)-N-[[4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]-N-methylethanamine
• PubChem CID: 10816067
• Molecular Formula: C31H34N2O4S
• Molecular Weight: 530.69 g/mol
• Exact Mass: 530.22
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-N-[[4-(2,4-dimethoxyphenyl)-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)c(OC)c1
• InChI: InChI=1S/C31H34N2O4S/c1-32(17-16-21-10-15-27(35-3)29(18-21)37-5)20-22-11-14-26-31(24-13-12-23(34-2)19-28(24)36-4)38-30-9-7-6-8-25(30)33(22)26/h6-15,18-19,31H,16-17,20H2,1-5H3
• InChIKey: CBYMXYAXIYJQBO-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 45.09 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.69
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[[4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]-N-methylethanamine (CID 10816067) is 2-(3,4-dimethoxyphenyl)-N-[[4-(2,4-dimethoxyphenyl)-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-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]-N-methylethanamine?

The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[[4-(2,4-dimethoxyphenyl)-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)c(OC)c1.

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

The InChIKey is CBYMXYAXIYJQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O4S/c1-32(17-16-21-10-15-27(35-3)29(18-21)37-5)20-22-11-14-26-31(24-13-12-23(34-2)19-28(24)36-4)38-30-9-7-6-8-25(30)33(22)26/h6-15,18-19,31H,16-17,20H2,1-5H3.

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

2-(3,4-dimethoxyphenyl)-N-[[4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]-N-methylethanamine has a molecular weight of 530.69 g/mol, XLogP of 6.38, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethoxyphenyl)-N-[[4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]-N-methylethanamine is sourced from PubChem (CID 10816067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).