8-ethyl-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine

C21H22N2S — CID 19099364

IUPAC8-ethyl-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine
SMILESCCc1ccc2c(c1)C(C1=CCCN(C)C1)=Nc1ccccc1S2
InChIInChI=1S/C21H22N2S/c1-3-15-10-11-19-17(13-15)21(16-7-6-12-23(2)14-16)22-18-8-4-5-9-20(18)24-19/h4-5,7-11,13H,3,6,12,14H2,1-2H3
InChIKeyQDPXYEBPUVZNOH-UHFFFAOYSA-N
MW334.49 g/mol
LogP5.10
Rot. Bonds2

About 8-ethyl-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine

8-ethyl-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine (PubChem CID 19099364) has the molecular formula C21H22N2S and a molecular weight of 334.49 g/mol. Its IUPAC name is 8-ethyl-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine.

Molecular Properties

Compound Name8-ethyl-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine
PubChem CID19099364
Molecular FormulaC21H22N2S
Molecular Weight334.49 g/mol
Exact Mass334.15
IUPAC Name8-ethyl-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine
SMILESCCc1ccc2c(c1)C(C1=CCCN(C)C1)=Nc1ccccc1S2
InChIInChI=1S/C21H22N2S/c1-3-15-10-11-19-17(13-15)21(16-7-6-12-23(2)14-16)22-18-8-4-5-9-20(18)24-19/h4-5,7-11,13H,3,6,12,14H2,1-2H3
InChIKeyQDPXYEBPUVZNOH-UHFFFAOYSA-N
XLogP5.10
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.49
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-ethyl-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine?
The IUPAC name of 8-ethyl-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine (CID 19099364) is 8-ethyl-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine.
What is the SMILES notation for 8-ethyl-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine?
The canonical SMILES for 8-ethyl-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine is CCc1ccc2c(c1)C(C1=CCCN(C)C1)=Nc1ccccc1S2.
What is the InChIKey of 8-ethyl-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine?
The InChIKey is QDPXYEBPUVZNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2S/c1-3-15-10-11-19-17(13-15)21(16-7-6-12-23(2)14-16)22-18-8-4-5-9-20(18)24-19/h4-5,7-11,13H,3,6,12,14H2,1-2H3.
What are the key properties of 8-ethyl-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine?
8-ethyl-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine has a molecular weight of 334.49 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-6-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)benzo[b][1,4]benzothiazepine is sourced from PubChem (CID 19099364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).