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

C29H30N2O3S — CID 10696306

IUPAC2-(3,4-dimethoxyphenyl)-N-[[4-(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]ethanamine
SMILESCOc1ccc(C2Sc3ccccc3-n3c(CNCCc4ccc(OC)c(OC)c4)ccc32)cc1
InChIInChI=1S/C29H30N2O3S/c1-32-23-12-9-21(10-13-23)29-25-14-11-22(31(25)24-6-4-5-7-28(24)35-29)19-30-17-16-20-8-15-26(33-2)27(18-20)34-3/h4-15,18,29-30H,16-17,19H2,1-3H3
InChIKeyFUMZQPBWMHAUOB-UHFFFAOYSA-N
MW486.64 g/mol
LogP6.03
Rot. Bonds9

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

2-(3,4-dimethoxyphenyl)-N-[[4-(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]ethanamine (PubChem CID 10696306) has the molecular formula C29H30N2O3S and a molecular weight of 486.64 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]ethanamine.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-[[4-(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]ethanamine
PubChem CID10696306
Molecular FormulaC29H30N2O3S
Molecular Weight486.64 g/mol
Exact Mass486.20
IUPAC Name2-(3,4-dimethoxyphenyl)-N-[[4-(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]ethanamine
SMILESCOc1ccc(C2Sc3ccccc3-n3c(CNCCc4ccc(OC)c(OC)c4)ccc32)cc1
InChIInChI=1S/C29H30N2O3S/c1-32-23-12-9-21(10-13-23)29-25-14-11-22(31(25)24-6-4-5-7-28(24)35-29)19-30-17-16-20-8-15-26(33-2)27(18-20)34-3/h4-15,18,29-30H,16-17,19H2,1-3H3
InChIKeyFUMZQPBWMHAUOB-UHFFFAOYSA-N
XLogP6.03
TPSA44.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.64
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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]ethanamine?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[[4-(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]ethanamine (CID 10696306) is 2-(3,4-dimethoxyphenyl)-N-[[4-(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]ethanamine.
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]ethanamine?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[[4-(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]ethanamine is COc1ccc(C2Sc3ccccc3-n3c(CNCCc4ccc(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]ethanamine?
The InChIKey is FUMZQPBWMHAUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O3S/c1-32-23-12-9-21(10-13-23)29-25-14-11-22(31(25)24-6-4-5-7-28(24)35-29)19-30-17-16-20-8-15-26(33-2)27(18-20)34-3/h4-15,18,29-30H,16-17,19H2,1-3H3.
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]ethanamine?
2-(3,4-dimethoxyphenyl)-N-[[4-(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]ethanamine has a molecular weight of 486.64 g/mol, XLogP of 6.03, 9 rotatable bonds, 1 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]ethanamine is sourced from PubChem (CID 10696306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).