5-pyridin-3-yl-1λ6,4-benzothiazepine 1,1-dioxide

C14H10N2O2S — CID 151608882

IUPAC5-pyridin-3-yl-1λ6,4-benzothiazepine 1,1-dioxide
SMILESO=S1(=O)C=CN=C(c2cccnc2)c2ccccc21
InChIInChI=1S/C14H10N2O2S/c17-19(18)9-8-16-14(11-4-3-7-15-10-11)12-5-1-2-6-13(12)19/h1-10H
InChIKeyQMBKSKQRGRYKIA-UHFFFAOYSA-N
MW270.31 g/mol
LogP2.18
Rot. Bonds1

About 5-pyridin-3-yl-1λ6,4-benzothiazepine 1,1-dioxide

5-pyridin-3-yl-1λ6,4-benzothiazepine 1,1-dioxide (PubChem CID 151608882) has the molecular formula C14H10N2O2S and a molecular weight of 270.31 g/mol. Its IUPAC name is 5-pyridin-3-yl-1λ6,4-benzothiazepine 1,1-dioxide.

Molecular Properties

Compound Name5-pyridin-3-yl-1λ6,4-benzothiazepine 1,1-dioxide
PubChem CID151608882
Molecular FormulaC14H10N2O2S
Molecular Weight270.31 g/mol
Exact Mass270.05
IUPAC Name5-pyridin-3-yl-1λ6,4-benzothiazepine 1,1-dioxide
SMILESO=S1(=O)C=CN=C(c2cccnc2)c2ccccc21
InChIInChI=1S/C14H10N2O2S/c17-19(18)9-8-16-14(11-4-3-7-15-10-11)12-5-1-2-6-13(12)19/h1-10H
InChIKeyQMBKSKQRGRYKIA-UHFFFAOYSA-N
XLogP2.18
TPSA59.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-pyridin-3-yl-1λ6,4-benzothiazepine 1,1-dioxide?
The IUPAC name of 5-pyridin-3-yl-1λ6,4-benzothiazepine 1,1-dioxide (CID 151608882) is 5-pyridin-3-yl-1λ6,4-benzothiazepine 1,1-dioxide.
What is the SMILES notation for 5-pyridin-3-yl-1λ6,4-benzothiazepine 1,1-dioxide?
The canonical SMILES for 5-pyridin-3-yl-1λ6,4-benzothiazepine 1,1-dioxide is O=S1(=O)C=CN=C(c2cccnc2)c2ccccc21.
What is the InChIKey of 5-pyridin-3-yl-1λ6,4-benzothiazepine 1,1-dioxide?
The InChIKey is QMBKSKQRGRYKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O2S/c17-19(18)9-8-16-14(11-4-3-7-15-10-11)12-5-1-2-6-13(12)19/h1-10H.
What are the key properties of 5-pyridin-3-yl-1λ6,4-benzothiazepine 1,1-dioxide?
5-pyridin-3-yl-1λ6,4-benzothiazepine 1,1-dioxide has a molecular weight of 270.31 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyridin-3-yl-1λ6,4-benzothiazepine 1,1-dioxide is sourced from PubChem (CID 151608882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).