1-(4-methylphenyl)-4,10a-diphenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-2,3-dione

C30H22N2O2S — CID 3609315

IUPAC1-(4-methylphenyl)-4,10a-diphenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-2,3-dione
SMILESCc1ccc(N2C(=O)C(=O)C3=C(c4ccccc4)Nc4ccccc4SC32c2ccccc2)cc1
InChIInChI=1S/C30H22N2O2S/c1-20-16-18-23(19-17-20)32-29(34)28(33)26-27(21-10-4-2-5-11-21)31-24-14-8-9-15-25(24)35-30(26,32)22-12-6-3-7-13-22/h2-19,31H,1H3
InChIKeyBIYMQHDYSXKKFC-UHFFFAOYSA-N
MW474.59 g/mol
LogP6.39
Rot. Bonds3

About 1-(4-methylphenyl)-4,10a-diphenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-2,3-dione

1-(4-methylphenyl)-4,10a-diphenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-2,3-dione (PubChem CID 3609315) has the molecular formula C30H22N2O2S and a molecular weight of 474.59 g/mol. Its IUPAC name is 1-(4-methylphenyl)-4,10a-diphenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-2,3-dione.

Molecular Properties

Compound Name1-(4-methylphenyl)-4,10a-diphenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-2,3-dione
PubChem CID3609315
Molecular FormulaC30H22N2O2S
Molecular Weight474.59 g/mol
Exact Mass474.14
IUPAC Name1-(4-methylphenyl)-4,10a-diphenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-2,3-dione
SMILESCc1ccc(N2C(=O)C(=O)C3=C(c4ccccc4)Nc4ccccc4SC32c2ccccc2)cc1
InChIInChI=1S/C30H22N2O2S/c1-20-16-18-23(19-17-20)32-29(34)28(33)26-27(21-10-4-2-5-11-21)31-24-14-8-9-15-25(24)35-30(26,32)22-12-6-3-7-13-22/h2-19,31H,1H3
InChIKeyBIYMQHDYSXKKFC-UHFFFAOYSA-N
XLogP6.39
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.59
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-4,10a-diphenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-2,3-dione?
The IUPAC name of 1-(4-methylphenyl)-4,10a-diphenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-2,3-dione (CID 3609315) is 1-(4-methylphenyl)-4,10a-diphenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-2,3-dione.
What is the SMILES notation for 1-(4-methylphenyl)-4,10a-diphenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-2,3-dione?
The canonical SMILES for 1-(4-methylphenyl)-4,10a-diphenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-2,3-dione is Cc1ccc(N2C(=O)C(=O)C3=C(c4ccccc4)Nc4ccccc4SC32c2ccccc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-4,10a-diphenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-2,3-dione?
The InChIKey is BIYMQHDYSXKKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N2O2S/c1-20-16-18-23(19-17-20)32-29(34)28(33)26-27(21-10-4-2-5-11-21)31-24-14-8-9-15-25(24)35-30(26,32)22-12-6-3-7-13-22/h2-19,31H,1H3.
What are the key properties of 1-(4-methylphenyl)-4,10a-diphenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-2,3-dione?
1-(4-methylphenyl)-4,10a-diphenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-2,3-dione has a molecular weight of 474.59 g/mol, XLogP of 6.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-4,10a-diphenyl-5H-pyrrolo[2,3-b][1,5]benzothiazepine-2,3-dione is sourced from PubChem (CID 3609315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).