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

C24H28N2O2S — CID 11795752

IUPACN-[[4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]butan-2-amine
SMILESCCC(C)NCc1ccc2n1-c1ccccc1SC2c1ccc(OC)cc1OC
InChIInChI=1S/C24H28N2O2S/c1-5-16(2)25-15-17-10-13-21-24(19-12-11-18(27-3)14-22(19)28-4)29-23-9-7-6-8-20(23)26(17)21/h6-14,16,24-25H,5,15H2,1-4H3
InChIKeyKINZMPRXMDYDFD-UHFFFAOYSA-N
MW408.57 g/mol
LogP5.58
Rot. Bonds7

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

N-[[4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]butan-2-amine (PubChem CID 11795752) has the molecular formula C24H28N2O2S and a molecular weight of 408.57 g/mol. Its IUPAC name is N-[[4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]butan-2-amine.

Molecular Properties

Compound NameN-[[4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]butan-2-amine
PubChem CID11795752
Molecular FormulaC24H28N2O2S
Molecular Weight408.57 g/mol
Exact Mass408.19
IUPAC NameN-[[4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]butan-2-amine
SMILESCCC(C)NCc1ccc2n1-c1ccccc1SC2c1ccc(OC)cc1OC
InChIInChI=1S/C24H28N2O2S/c1-5-16(2)25-15-17-10-13-21-24(19-12-11-18(27-3)14-22(19)28-4)29-23-9-7-6-8-20(23)26(17)21/h6-14,16,24-25H,5,15H2,1-4H3
InChIKeyKINZMPRXMDYDFD-UHFFFAOYSA-N
XLogP5.58
TPSA35.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.57
LogP ≤ 55.58
H-Bond Donors ≤ 51
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 N-[[4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]butan-2-amine?
The IUPAC name of N-[[4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]butan-2-amine (CID 11795752) is N-[[4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]butan-2-amine.
What is the SMILES notation for N-[[4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]butan-2-amine?
The canonical SMILES for N-[[4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]butan-2-amine is CCC(C)NCc1ccc2n1-c1ccccc1SC2c1ccc(OC)cc1OC.
What is the InChIKey of N-[[4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]butan-2-amine?
The InChIKey is KINZMPRXMDYDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2S/c1-5-16(2)25-15-17-10-13-21-24(19-12-11-18(27-3)14-22(19)28-4)29-23-9-7-6-8-20(23)26(17)21/h6-14,16,24-25H,5,15H2,1-4H3.
What are the key properties of N-[[4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]butan-2-amine?
N-[[4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]butan-2-amine has a molecular weight of 408.57 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,4-dimethoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]methyl]butan-2-amine is sourced from PubChem (CID 11795752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).