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

C30H32N2O4S — CID 10625705

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

2-(3,4-dimethoxyphenyl)-N-[[4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]ethanamine (PubChem CID 10625705) has the molecular formula C30H32N2O4S and a molecular weight of 516.66 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]ethanamine.

Molecular Properties

• Compound Name: 2-(3,4-dimethoxyphenyl)-N-[[4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]ethanamine
• PubChem CID: 10625705
• Molecular Formula: C30H32N2O4S
• Molecular Weight: 516.66 g/mol
• Exact Mass: 516.21
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-N-[[4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]ethanamine
• SMILES: COc1ccc(C2Sc3ccccc3-n3c(CNCCc4ccc(OC)c(OC)c4)ccc32)c(OC)c1
• InChI: InChI=1S/C30H32N2O4S/c1-33-22-11-12-23(27(18-22)35-3)30-25-13-10-21(32(25)24-7-5-6-8-29(24)37-30)19-31-16-15-20-9-14-26(34-2)28(17-20)36-4/h5-14,17-18,30-31H,15-16,19H2,1-4H3
• InChIKey: TVRYKHLITVVFBH-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 53.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.66
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[[4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]ethanamine (CID 10625705) is 2-(3,4-dimethoxyphenyl)-N-[[4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]ethanamine.

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]ethanamine?

The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[[4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]ethanamine is COc1ccc(C2Sc3ccccc3-n3c(CNCCc4ccc(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]ethanamine?

The InChIKey is TVRYKHLITVVFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O4S/c1-33-22-11-12-23(27(18-22)35-3)30-25-13-10-21(32(25)24-7-5-6-8-29(24)37-30)19-31-16-15-20-9-14-26(34-2)28(17-20)36-4/h5-14,17-18,30-31H,15-16,19H2,1-4H3.

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]ethanamine?

2-(3,4-dimethoxyphenyl)-N-[[4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]ethanamine has a molecular weight of 516.66 g/mol, XLogP of 6.04, 10 rotatable bonds, 1 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]ethanamine is sourced from PubChem (CID 10625705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).