2-anilino-4,6,11-trioxo-5H-benzo[h][1,5]benzothiazepine-3-carbonitrile

C20H11N3O3S — CID 139226722

IUPAC2-anilino-4,6,11-trioxo-5H-benzo[h][1,5]benzothiazepine-3-carbonitrile
SMILESN#Cc1c(Nc2ccccc2)sc2c(=O)c3ccccc3c(=O)c=2[nH]c1=O
InChIInChI=1S/C20H11N3O3S/c21-10-14-19(26)23-15-16(24)12-8-4-5-9-13(12)17(25)18(15)27-20(14)22-11-6-2-1-3-7-11/h1-9,22H,(H,23,26)
InChIKeyCNBUVNVFTBVEHE-UHFFFAOYSA-N
MW373.39 g/mol
LogP2.65
Rot. Bonds2

About 2-anilino-4,6,11-trioxo-5H-benzo[h][1,5]benzothiazepine-3-carbonitrile

2-anilino-4,6,11-trioxo-5H-benzo[h][1,5]benzothiazepine-3-carbonitrile (PubChem CID 139226722) has the molecular formula C20H11N3O3S and a molecular weight of 373.39 g/mol. Its IUPAC name is 2-anilino-4,6,11-trioxo-5H-benzo[h][1,5]benzothiazepine-3-carbonitrile.

Molecular Properties

Compound Name2-anilino-4,6,11-trioxo-5H-benzo[h][1,5]benzothiazepine-3-carbonitrile
PubChem CID139226722
Molecular FormulaC20H11N3O3S
Molecular Weight373.39 g/mol
Exact Mass373.05
IUPAC Name2-anilino-4,6,11-trioxo-5H-benzo[h][1,5]benzothiazepine-3-carbonitrile
SMILESN#Cc1c(Nc2ccccc2)sc2c(=O)c3ccccc3c(=O)c=2[nH]c1=O
InChIInChI=1S/C20H11N3O3S/c21-10-14-19(26)23-15-16(24)12-8-4-5-9-13(12)17(25)18(15)27-20(14)22-11-6-2-1-3-7-11/h1-9,22H,(H,23,26)
InChIKeyCNBUVNVFTBVEHE-UHFFFAOYSA-N
XLogP2.65
TPSA102.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-anilino-4,6,11-trioxo-5H-benzo[h][1,5]benzothiazepine-3-carbonitrile?
The IUPAC name of 2-anilino-4,6,11-trioxo-5H-benzo[h][1,5]benzothiazepine-3-carbonitrile (CID 139226722) is 2-anilino-4,6,11-trioxo-5H-benzo[h][1,5]benzothiazepine-3-carbonitrile.
What is the SMILES notation for 2-anilino-4,6,11-trioxo-5H-benzo[h][1,5]benzothiazepine-3-carbonitrile?
The canonical SMILES for 2-anilino-4,6,11-trioxo-5H-benzo[h][1,5]benzothiazepine-3-carbonitrile is N#Cc1c(Nc2ccccc2)sc2c(=O)c3ccccc3c(=O)c=2[nH]c1=O.
What is the InChIKey of 2-anilino-4,6,11-trioxo-5H-benzo[h][1,5]benzothiazepine-3-carbonitrile?
The InChIKey is CNBUVNVFTBVEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11N3O3S/c21-10-14-19(26)23-15-16(24)12-8-4-5-9-13(12)17(25)18(15)27-20(14)22-11-6-2-1-3-7-11/h1-9,22H,(H,23,26).
What are the key properties of 2-anilino-4,6,11-trioxo-5H-benzo[h][1,5]benzothiazepine-3-carbonitrile?
2-anilino-4,6,11-trioxo-5H-benzo[h][1,5]benzothiazepine-3-carbonitrile has a molecular weight of 373.39 g/mol, XLogP of 2.65, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-4,6,11-trioxo-5H-benzo[h][1,5]benzothiazepine-3-carbonitrile is sourced from PubChem (CID 139226722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).