3-butyl-3-ethyl-5-pyridin-3-yl-4,5-dihydro-2H-1,4-benzothiazepine

C20H26N2S — CID 57164520

IUPAC3-butyl-3-ethyl-5-pyridin-3-yl-4,5-dihydro-2H-1,4-benzothiazepine
SMILESCCCCC1(CC)CSc2ccccc2C(c2cccnc2)N1
InChIInChI=1S/C20H26N2S/c1-3-5-12-20(4-2)15-23-18-11-7-6-10-17(18)19(22-20)16-9-8-13-21-14-16/h6-11,13-14,19,22H,3-5,12,15H2,1-2H3
InChIKeyNCEQZXOAEGLFGO-UHFFFAOYSA-N
MW326.51 g/mol
LogP5.21
Rot. Bonds5

About 3-butyl-3-ethyl-5-pyridin-3-yl-4,5-dihydro-2H-1,4-benzothiazepine

3-butyl-3-ethyl-5-pyridin-3-yl-4,5-dihydro-2H-1,4-benzothiazepine (PubChem CID 57164520) has the molecular formula C20H26N2S and a molecular weight of 326.51 g/mol. Its IUPAC name is 3-butyl-3-ethyl-5-pyridin-3-yl-4,5-dihydro-2H-1,4-benzothiazepine.

Molecular Properties

Compound Name3-butyl-3-ethyl-5-pyridin-3-yl-4,5-dihydro-2H-1,4-benzothiazepine
PubChem CID57164520
Molecular FormulaC20H26N2S
Molecular Weight326.51 g/mol
Exact Mass326.18
IUPAC Name3-butyl-3-ethyl-5-pyridin-3-yl-4,5-dihydro-2H-1,4-benzothiazepine
SMILESCCCCC1(CC)CSc2ccccc2C(c2cccnc2)N1
InChIInChI=1S/C20H26N2S/c1-3-5-12-20(4-2)15-23-18-11-7-6-10-17(18)19(22-20)16-9-8-13-21-14-16/h6-11,13-14,19,22H,3-5,12,15H2,1-2H3
InChIKeyNCEQZXOAEGLFGO-UHFFFAOYSA-N
XLogP5.21
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.51
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-3-ethyl-5-pyridin-3-yl-4,5-dihydro-2H-1,4-benzothiazepine?
The IUPAC name of 3-butyl-3-ethyl-5-pyridin-3-yl-4,5-dihydro-2H-1,4-benzothiazepine (CID 57164520) is 3-butyl-3-ethyl-5-pyridin-3-yl-4,5-dihydro-2H-1,4-benzothiazepine.
What is the SMILES notation for 3-butyl-3-ethyl-5-pyridin-3-yl-4,5-dihydro-2H-1,4-benzothiazepine?
The canonical SMILES for 3-butyl-3-ethyl-5-pyridin-3-yl-4,5-dihydro-2H-1,4-benzothiazepine is CCCCC1(CC)CSc2ccccc2C(c2cccnc2)N1.
What is the InChIKey of 3-butyl-3-ethyl-5-pyridin-3-yl-4,5-dihydro-2H-1,4-benzothiazepine?
The InChIKey is NCEQZXOAEGLFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2S/c1-3-5-12-20(4-2)15-23-18-11-7-6-10-17(18)19(22-20)16-9-8-13-21-14-16/h6-11,13-14,19,22H,3-5,12,15H2,1-2H3.
What are the key properties of 3-butyl-3-ethyl-5-pyridin-3-yl-4,5-dihydro-2H-1,4-benzothiazepine?
3-butyl-3-ethyl-5-pyridin-3-yl-4,5-dihydro-2H-1,4-benzothiazepine has a molecular weight of 326.51 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-3-ethyl-5-pyridin-3-yl-4,5-dihydro-2H-1,4-benzothiazepine is sourced from PubChem (CID 57164520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).