2-pyridin-4-yl-1λ6,4-benzothiazepine 1,1-dioxide

C14H10N2O2S — CID 139696339

IUPAC2-pyridin-4-yl-1λ6,4-benzothiazepine 1,1-dioxide
SMILESO=S1(=O)C(c2ccncc2)=CN=Cc2ccccc21
InChIInChI=1S/C14H10N2O2S/c17-19(18)13-4-2-1-3-12(13)9-16-10-14(19)11-5-7-15-8-6-11/h1-10H
InChIKeyYWARCAYDVLWNMR-UHFFFAOYSA-N
MW270.31 g/mol
LogP2.29
Rot. Bonds1

About 2-pyridin-4-yl-1λ6,4-benzothiazepine 1,1-dioxide

2-pyridin-4-yl-1λ6,4-benzothiazepine 1,1-dioxide (PubChem CID 139696339) has the molecular formula C14H10N2O2S and a molecular weight of 270.31 g/mol. Its IUPAC name is 2-pyridin-4-yl-1λ6,4-benzothiazepine 1,1-dioxide.

Molecular Properties

Compound Name2-pyridin-4-yl-1λ6,4-benzothiazepine 1,1-dioxide
PubChem CID139696339
Molecular FormulaC14H10N2O2S
Molecular Weight270.31 g/mol
Exact Mass270.05
IUPAC Name2-pyridin-4-yl-1λ6,4-benzothiazepine 1,1-dioxide
SMILESO=S1(=O)C(c2ccncc2)=CN=Cc2ccccc21
InChIInChI=1S/C14H10N2O2S/c17-19(18)13-4-2-1-3-12(13)9-16-10-14(19)11-5-7-15-8-6-11/h1-10H
InChIKeyYWARCAYDVLWNMR-UHFFFAOYSA-N
XLogP2.29
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 ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-pyridin-4-yl-1,4-benzothiazepine
CID 139696342
4-(1,1-dioxo-1-benzothiophen-2-yl)-N,N-diphenylaniline
CID 132564809
azane;4-phenylpyridine
CID 175775455
3-(1,1-dioxo-1-benzothiophen-2-yl)-5,6-dihydro-1,4,2-oxathiazine 4,4-dioxide
CID 56838865
4-(4-benzylphenyl)pyridine
CID 174553937
4-[4-(3-phenylphenyl)phenyl]pyridine
CID 58943522
gold;4-pyridin-4-ylpyridine
CID 159917709
4-[4-(benzenesulfonyl)phenyl]pyridine
CID 119070513
4-[4-[2,4-diphenyl-5-(4-pyridin-4-ylphenyl)phenyl]phenyl]pyridine
CID 67990612
formic acid;4-phenylpyridine
CID 162013415
ethane;4-pyridin-4-ylpyridine
CID 142013036
4-[4-[(Z)-1,2-diphenyl-2-(4-pyridin-4-ylphenyl)ethenyl]phenyl]pyridine
CID 172894351

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-4-yl-1λ6,4-benzothiazepine 1,1-dioxide?
The IUPAC name of 2-pyridin-4-yl-1λ6,4-benzothiazepine 1,1-dioxide (CID 139696339) is 2-pyridin-4-yl-1λ6,4-benzothiazepine 1,1-dioxide.
What is the SMILES notation for 2-pyridin-4-yl-1λ6,4-benzothiazepine 1,1-dioxide?
The canonical SMILES for 2-pyridin-4-yl-1λ6,4-benzothiazepine 1,1-dioxide is O=S1(=O)C(c2ccncc2)=CN=Cc2ccccc21.
What is the InChIKey of 2-pyridin-4-yl-1λ6,4-benzothiazepine 1,1-dioxide?
The InChIKey is YWARCAYDVLWNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O2S/c17-19(18)13-4-2-1-3-12(13)9-16-10-14(19)11-5-7-15-8-6-11/h1-10H.
What are the key properties of 2-pyridin-4-yl-1λ6,4-benzothiazepine 1,1-dioxide?
2-pyridin-4-yl-1λ6,4-benzothiazepine 1,1-dioxide has a molecular weight of 270.31 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-4-yl-1λ6,4-benzothiazepine 1,1-dioxide is sourced from PubChem (CID 139696339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).