2H-pyrrolo[2,3-i][1,5]benzothiazepine

C11H8N2S — CID 70122398

IUPAC2H-pyrrolo[2,3-i][1,5]benzothiazepine
SMILESC1=CN=c2ccc3c(c2SC1)C=CN=3
InChIInChI=1S/C11H8N2S/c1-5-12-10-3-2-9-8(4-6-13-9)11(10)14-7-1/h1-6H,7H2
InChIKeyVVVYSWJCMCDUMN-UHFFFAOYSA-N
MW200.27 g/mol
LogP1.53
Rot. Bonds

About 2H-pyrrolo[2,3-i][1,5]benzothiazepine

2H-pyrrolo[2,3-i][1,5]benzothiazepine (PubChem CID 70122398) has the molecular formula C11H8N2S and a molecular weight of 200.27 g/mol. Its IUPAC name is 2H-pyrrolo[2,3-i][1,5]benzothiazepine.

Molecular Properties

Compound Name2H-pyrrolo[2,3-i][1,5]benzothiazepine
PubChem CID70122398
Molecular FormulaC11H8N2S
Molecular Weight200.27 g/mol
Exact Mass200.04
IUPAC Name2H-pyrrolo[2,3-i][1,5]benzothiazepine
SMILESC1=CN=c2ccc3c(c2SC1)C=CN=3
InChIInChI=1S/C11H8N2S/c1-5-12-10-3-2-9-8(4-6-13-9)11(10)14-7-1/h1-6H,7H2
InChIKeyVVVYSWJCMCDUMN-UHFFFAOYSA-N
XLogP1.53
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.27
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2H-pyrrolo[2,3-i][1,5]benzothiazepine?
The IUPAC name of 2H-pyrrolo[2,3-i][1,5]benzothiazepine (CID 70122398) is 2H-pyrrolo[2,3-i][1,5]benzothiazepine.
What is the SMILES notation for 2H-pyrrolo[2,3-i][1,5]benzothiazepine?
The canonical SMILES for 2H-pyrrolo[2,3-i][1,5]benzothiazepine is C1=CN=c2ccc3c(c2SC1)C=CN=3.
What is the InChIKey of 2H-pyrrolo[2,3-i][1,5]benzothiazepine?
The InChIKey is VVVYSWJCMCDUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2S/c1-5-12-10-3-2-9-8(4-6-13-9)11(10)14-7-1/h1-6H,7H2.
What are the key properties of 2H-pyrrolo[2,3-i][1,5]benzothiazepine?
2H-pyrrolo[2,3-i][1,5]benzothiazepine has a molecular weight of 200.27 g/mol, XLogP of 1.53, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-pyrrolo[2,3-i][1,5]benzothiazepine is sourced from PubChem (CID 70122398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).