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

C14H10N2S — CID 139696342

IUPAC2-pyridin-4-yl-1,4-benzothiazepine
SMILESC1=NC=C(c2ccncc2)Sc2ccccc21
InChIInChI=1S/C14H10N2S/c1-2-4-13-12(3-1)9-16-10-14(17-13)11-5-7-15-8-6-11/h1-10H
InChIKeyBFBWPHRZTSURPU-UHFFFAOYSA-N
MW238.32 g/mol
LogP3.60
Rot. Bonds1

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

2-pyridin-4-yl-1,4-benzothiazepine (PubChem CID 139696342) has the molecular formula C14H10N2S and a molecular weight of 238.32 g/mol. Its IUPAC name is 2-pyridin-4-yl-1,4-benzothiazepine.

Molecular Properties

Compound Name2-pyridin-4-yl-1,4-benzothiazepine
PubChem CID139696342
Molecular FormulaC14H10N2S
Molecular Weight238.32 g/mol
Exact Mass238.06
IUPAC Name2-pyridin-4-yl-1,4-benzothiazepine
SMILESC1=NC=C(c2ccncc2)Sc2ccccc21
InChIInChI=1S/C14H10N2S/c1-2-4-13-12(3-1)9-16-10-14(17-13)11-5-7-15-8-6-11/h1-10H
InChIKeyBFBWPHRZTSURPU-UHFFFAOYSA-N
XLogP3.60
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.32
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-pyridin-4-yl-1,4-benzothiazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-pyridin-4-yl-1λ6,4-benzothiazepine 1,1-dioxide
CID 139696339
12-phenyl-11-thia-6-azatricyclo[8.5.0.02,8]pentadeca-1,3,5,7,9,12,14-heptaene
CID 102074478
[2-(1,4-benzothiazepin-2-yl)-1-(dicyclohexylamino)cyclopenta-2,4-dien-1-yl]-oxosulfanium
CID 174555529
azane;4-phenylpyridine
CID 175775455
7-[3-[3-[4-(2,6-dipyridin-4-yl-4-pyridinyl)phenyl]phenyl]phenyl]benzo[b][1,4]benzothiazepine
CID 150190693
10-methyl-3-pyridin-4-ylphenothiazine
CID 71011962
5,10-bis[4-(trifluoromethyl)phenyl]benzo[g]isoquinoline
CID 59183616
10-[4-[4-[3-(4-phenothiazin-10-ylphenyl)-4-pyridinyl]-3-pyridinyl]phenyl]phenothiazine
CID 122433873
2-thia-6,13-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
CID 121007987
4-[4-(3-phenylphenyl)phenyl]pyridine
CID 58943522
gold;4-pyridin-4-ylpyridine
CID 159917709
4-[2-[1,2,2-tris(2-pyridin-4-ylphenyl)ethenyl]phenyl]pyridine
CID 123619493

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-4-yl-1,4-benzothiazepine?
The IUPAC name of 2-pyridin-4-yl-1,4-benzothiazepine (CID 139696342) is 2-pyridin-4-yl-1,4-benzothiazepine.
What is the SMILES notation for 2-pyridin-4-yl-1,4-benzothiazepine?
The canonical SMILES for 2-pyridin-4-yl-1,4-benzothiazepine is C1=NC=C(c2ccncc2)Sc2ccccc21.
What is the InChIKey of 2-pyridin-4-yl-1,4-benzothiazepine?
The InChIKey is BFBWPHRZTSURPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2S/c1-2-4-13-12(3-1)9-16-10-14(17-13)11-5-7-15-8-6-11/h1-10H.
What are the key properties of 2-pyridin-4-yl-1,4-benzothiazepine?
2-pyridin-4-yl-1,4-benzothiazepine has a molecular weight of 238.32 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-4-yl-1,4-benzothiazepine is sourced from PubChem (CID 139696342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).