7-tert-butyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one

C13H17NOS — CID 176725947

IUPAC7-tert-butyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESCC(C)(C)c1ccc2c(c1)NC(=O)CCS2
InChIInChI=1S/C13H17NOS/c1-13(2,3)9-4-5-11-10(8-9)14-12(15)6-7-16-11/h4-5,8H,6-7H2,1-3H3,(H,14,15)
InChIKeyBYKZSGLNGIUXTF-UHFFFAOYSA-N
MW235.35 g/mol
LogP3.42
Rot. Bonds

About 7-tert-butyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one

7-tert-butyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one (PubChem CID 176725947) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 7-tert-butyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name7-tert-butyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
PubChem CID176725947
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name7-tert-butyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESCC(C)(C)c1ccc2c(c1)NC(=O)CCS2
InChIInChI=1S/C13H17NOS/c1-13(2,3)9-4-5-11-10(8-9)14-12(15)6-7-16-11/h4-5,8H,6-7H2,1-3H3,(H,14,15)
InChIKeyBYKZSGLNGIUXTF-UHFFFAOYSA-N
XLogP3.42
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-(1,1-difluoroethyl)-4H-1,4-benzothiazin-3-one
CID 116841577
6-[2-(methylamino)propan-2-yl]-4H-1,4-benzothiazin-3-one
CID 82476500
6-(1,2-diaminopropan-2-yl)-4H-1,4-benzothiazin-3-one
CID 116855616
6-(1,1-difluoropropyl)-4H-1,4-benzothiazin-3-one
CID 116841301
N-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20927765
8-fluoro-7-iodo-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 114827337
4-oxo-N-pentyl-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 32684583
4-[[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]methyl]benzoic acid
CID 126776671
3-[methyl-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]propanoic acid
CID 119362586
N-[4-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonylamino]phenyl]acetamide
CID 45494168
4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-8-carbonitrile
CID 114827342
N-[(2S)-1-aminopropan-2-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide;hydrochloride
CID 120507401

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The IUPAC name of 7-tert-butyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one (CID 176725947) is 7-tert-butyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one.
What is the SMILES notation for 7-tert-butyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The canonical SMILES for 7-tert-butyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one is CC(C)(C)c1ccc2c(c1)NC(=O)CCS2.
What is the InChIKey of 7-tert-butyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The InChIKey is BYKZSGLNGIUXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-13(2,3)9-4-5-11-10(8-9)14-12(15)6-7-16-11/h4-5,8H,6-7H2,1-3H3,(H,14,15).
What are the key properties of 7-tert-butyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
7-tert-butyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one has a molecular weight of 235.35 g/mol, XLogP of 3.42, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one is sourced from PubChem (CID 176725947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).