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

C24H26N2O3S — CID 10717126

IUPAC4-[[4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]morpholine
SMILESCOc1ccc(C2Sc3ccccc3-n3c(CN4CCOCC4)ccc32)c(OC)c1
InChIInChI=1S/C24H26N2O3S/c1-27-18-8-9-19(22(15-18)28-2)24-21-10-7-17(16-25-11-13-29-14-12-25)26(21)20-5-3-4-6-23(20)30-24/h3-10,15,24H,11-14,16H2,1-2H3
InChIKeyUAZHCBHXTWVCAF-UHFFFAOYSA-N
MW422.55 g/mol
LogP4.52
Rot. Bonds5

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

4-[[4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]morpholine (PubChem CID 10717126) has the molecular formula C24H26N2O3S and a molecular weight of 422.55 g/mol. Its IUPAC name is 4-[[4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]morpholine
PubChem CID10717126
Molecular FormulaC24H26N2O3S
Molecular Weight422.55 g/mol
Exact Mass422.17
IUPAC Name4-[[4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]morpholine
SMILESCOc1ccc(C2Sc3ccccc3-n3c(CN4CCOCC4)ccc32)c(OC)c1
InChIInChI=1S/C24H26N2O3S/c1-27-18-8-9-19(22(15-18)28-2)24-21-10-7-17(16-25-11-13-29-14-12-25)26(21)20-5-3-4-6-23(20)30-24/h3-10,15,24H,11-14,16H2,1-2H3
InChIKeyUAZHCBHXTWVCAF-UHFFFAOYSA-N
XLogP4.52
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-[[4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]morpholine?
The IUPAC name of 4-[[4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]morpholine (CID 10717126) is 4-[[4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]morpholine.
What is the SMILES notation for 4-[[4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]morpholine?
The canonical SMILES for 4-[[4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]morpholine is COc1ccc(C2Sc3ccccc3-n3c(CN4CCOCC4)ccc32)c(OC)c1.
What is the InChIKey of 4-[[4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]morpholine?
The InChIKey is UAZHCBHXTWVCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3S/c1-27-18-8-9-19(22(15-18)28-2)24-21-10-7-17(16-25-11-13-29-14-12-25)26(21)20-5-3-4-6-23(20)30-24/h3-10,15,24H,11-14,16H2,1-2H3.
What are the key properties of 4-[[4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]morpholine?
4-[[4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]morpholine has a molecular weight of 422.55 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]morpholine is sourced from PubChem (CID 10717126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).