11,11-dioxo-5,6-dihydrobenzo[b][1,4]benzothiazepine-2-carbonitrile

C14H10N2O2S — CID 145422932

IUPAC11,11-dioxo-5,6-dihydrobenzo[b][1,4]benzothiazepine-2-carbonitrile
SMILESN#Cc1ccc2c(c1)S(=O)(=O)c1ccccc1CN2
InChIInChI=1S/C14H10N2O2S/c15-8-10-5-6-12-14(7-10)19(17,18)13-4-2-1-3-11(13)9-16-12/h1-7,16H,9H2
InChIKeyBXGBGVQRVAWHSY-UHFFFAOYSA-N
MW270.31 g/mol
LogP2.32
Rot. Bonds

About 11,11-dioxo-5,6-dihydrobenzo[b][1,4]benzothiazepine-2-carbonitrile

11,11-dioxo-5,6-dihydrobenzo[b][1,4]benzothiazepine-2-carbonitrile (PubChem CID 145422932) has the molecular formula C14H10N2O2S and a molecular weight of 270.31 g/mol. Its IUPAC name is 11,11-dioxo-5,6-dihydrobenzo[b][1,4]benzothiazepine-2-carbonitrile.

Molecular Properties

Compound Name11,11-dioxo-5,6-dihydrobenzo[b][1,4]benzothiazepine-2-carbonitrile
PubChem CID145422932
Molecular FormulaC14H10N2O2S
Molecular Weight270.31 g/mol
Exact Mass270.05
IUPAC Name11,11-dioxo-5,6-dihydrobenzo[b][1,4]benzothiazepine-2-carbonitrile
SMILESN#Cc1ccc2c(c1)S(=O)(=O)c1ccccc1CN2
InChIInChI=1S/C14H10N2O2S/c15-8-10-5-6-12-14(7-10)19(17,18)13-4-2-1-3-11(13)9-16-12/h1-7,16H,9H2
InChIKeyBXGBGVQRVAWHSY-UHFFFAOYSA-N
XLogP2.32
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11,11-dioxo-5,6-dihydrobenzo[b][1,4]benzothiazepine-2-carbonitrile?
The IUPAC name of 11,11-dioxo-5,6-dihydrobenzo[b][1,4]benzothiazepine-2-carbonitrile (CID 145422932) is 11,11-dioxo-5,6-dihydrobenzo[b][1,4]benzothiazepine-2-carbonitrile.
What is the SMILES notation for 11,11-dioxo-5,6-dihydrobenzo[b][1,4]benzothiazepine-2-carbonitrile?
The canonical SMILES for 11,11-dioxo-5,6-dihydrobenzo[b][1,4]benzothiazepine-2-carbonitrile is N#Cc1ccc2c(c1)S(=O)(=O)c1ccccc1CN2.
What is the InChIKey of 11,11-dioxo-5,6-dihydrobenzo[b][1,4]benzothiazepine-2-carbonitrile?
The InChIKey is BXGBGVQRVAWHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O2S/c15-8-10-5-6-12-14(7-10)19(17,18)13-4-2-1-3-11(13)9-16-12/h1-7,16H,9H2.
What are the key properties of 11,11-dioxo-5,6-dihydrobenzo[b][1,4]benzothiazepine-2-carbonitrile?
11,11-dioxo-5,6-dihydrobenzo[b][1,4]benzothiazepine-2-carbonitrile has a molecular weight of 270.31 g/mol, XLogP of 2.32, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-dioxo-5,6-dihydrobenzo[b][1,4]benzothiazepine-2-carbonitrile is sourced from PubChem (CID 145422932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).