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

C29H30N2O2S — CID 15190384

IUPAC2-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-phenyl-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl)methyl]ethanamine
SMILESCOc1ccc(CCN(C)Cc2ccc3n2-c2ccccc2SC3c2ccccc2)cc1OC
InChIInChI=1S/C29H30N2O2S/c1-30(18-17-21-13-16-26(32-2)27(19-21)33-3)20-23-14-15-25-29(22-9-5-4-6-10-22)34-28-12-8-7-11-24(28)31(23)25/h4-16,19,29H,17-18,20H2,1-3H3
InChIKeyGOCVWDSOLCMADR-UHFFFAOYSA-N
MW470.64 g/mol
LogP6.36
Rot. Bonds8

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

2-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-phenyl-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl)methyl]ethanamine (PubChem CID 15190384) has the molecular formula C29H30N2O2S and a molecular weight of 470.64 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-phenyl-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-phenyl-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl)methyl]ethanamine
PubChem CID15190384
Molecular FormulaC29H30N2O2S
Molecular Weight470.64 g/mol
Exact Mass470.20
IUPAC Name2-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-phenyl-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl)methyl]ethanamine
SMILESCOc1ccc(CCN(C)Cc2ccc3n2-c2ccccc2SC3c2ccccc2)cc1OC
InChIInChI=1S/C29H30N2O2S/c1-30(18-17-21-13-16-26(32-2)27(19-21)33-3)20-23-14-15-25-29(22-9-5-4-6-10-22)34-28-12-8-7-11-24(28)31(23)25/h4-16,19,29H,17-18,20H2,1-3H3
InChIKeyGOCVWDSOLCMADR-UHFFFAOYSA-N
XLogP6.36
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.64
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-phenyl-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl)methyl]ethanamine?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-phenyl-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl)methyl]ethanamine (CID 15190384) is 2-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-phenyl-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl)methyl]ethanamine.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-phenyl-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl)methyl]ethanamine?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-phenyl-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl)methyl]ethanamine is COc1ccc(CCN(C)Cc2ccc3n2-c2ccccc2SC3c2ccccc2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-phenyl-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl)methyl]ethanamine?
The InChIKey is GOCVWDSOLCMADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O2S/c1-30(18-17-21-13-16-26(32-2)27(19-21)33-3)20-23-14-15-25-29(22-9-5-4-6-10-22)34-28-12-8-7-11-24(28)31(23)25/h4-16,19,29H,17-18,20H2,1-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-phenyl-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl)methyl]ethanamine?
2-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-phenyl-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl)methyl]ethanamine has a molecular weight of 470.64 g/mol, XLogP of 6.36, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-phenyl-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl)methyl]ethanamine is sourced from PubChem (CID 15190384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).