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

C22H24N2O2S — CID 10249221

IUPAC1-[4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine
SMILESCOc1ccc(C2Sc3ccccc3-n3c(CN(C)C)ccc32)c(OC)c1
InChIInChI=1S/C22H24N2O2S/c1-23(2)14-15-9-12-19-22(17-11-10-16(25-3)13-20(17)26-4)27-21-8-6-5-7-18(21)24(15)19/h5-13,22H,14H2,1-4H3
InChIKeyICMCIDYUTSXGGO-UHFFFAOYSA-N
MW380.51 g/mol
LogP4.75
Rot. Bonds5

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

1-[4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine (PubChem CID 10249221) has the molecular formula C22H24N2O2S and a molecular weight of 380.51 g/mol. Its IUPAC name is 1-[4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine
PubChem CID10249221
Molecular FormulaC22H24N2O2S
Molecular Weight380.51 g/mol
Exact Mass380.16
IUPAC Name1-[4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine
SMILESCOc1ccc(C2Sc3ccccc3-n3c(CN(C)C)ccc32)c(OC)c1
InChIInChI=1S/C22H24N2O2S/c1-23(2)14-15-9-12-19-22(17-11-10-16(25-3)13-20(17)26-4)27-21-8-6-5-7-18(21)24(15)19/h5-13,22H,14H2,1-4H3
InChIKeyICMCIDYUTSXGGO-UHFFFAOYSA-N
XLogP4.75
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 54.75
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 1-[4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine (CID 10249221) is 1-[4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine is COc1ccc(C2Sc3ccccc3-n3c(CN(C)C)ccc32)c(OC)c1.
What is the InChIKey of 1-[4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine?
The InChIKey is ICMCIDYUTSXGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2S/c1-23(2)14-15-9-12-19-22(17-11-10-16(25-3)13-20(17)26-4)27-21-8-6-5-7-18(21)24(15)19/h5-13,22H,14H2,1-4H3.
What are the key properties of 1-[4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine?
1-[4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine has a molecular weight of 380.51 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 10249221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).