tert-butyl N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)carbamate

C15H20N2O3S — CID 76575997

IUPACtert-butyl N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)carbamate
SMILESCN1C(=O)C(NC(=O)OC(C)(C)C)CSc2ccccc21
InChIInChI=1S/C15H20N2O3S/c1-15(2,3)20-14(19)16-10-9-21-12-8-6-5-7-11(12)17(4)13(10)18/h5-8,10H,9H2,1-4H3,(H,16,19)
InChIKeyLHMLZLUVZZHQLI-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.65
Rot. Bonds1

About tert-butyl N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)carbamate

tert-butyl N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)carbamate (PubChem CID 76575997) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is tert-butyl N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)carbamate
PubChem CID76575997
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Nametert-butyl N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)carbamate
SMILESCN1C(=O)C(NC(=O)OC(C)(C)C)CSc2ccccc21
InChIInChI=1S/C15H20N2O3S/c1-15(2,3)20-14(19)16-10-9-21-12-8-6-5-7-11(12)17(4)13(10)18/h5-8,10H,9H2,1-4H3,(H,16,19)
InChIKeyLHMLZLUVZZHQLI-UHFFFAOYSA-N
XLogP2.65
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)carbamate?
The IUPAC name of tert-butyl N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)carbamate (CID 76575997) is tert-butyl N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)carbamate is CN1C(=O)C(NC(=O)OC(C)(C)C)CSc2ccccc21.
What is the InChIKey of tert-butyl N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)carbamate?
The InChIKey is LHMLZLUVZZHQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-15(2,3)20-14(19)16-10-9-21-12-8-6-5-7-11(12)17(4)13(10)18/h5-8,10H,9H2,1-4H3,(H,16,19).
What are the key properties of tert-butyl N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)carbamate?
tert-butyl N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)carbamate has a molecular weight of 308.40 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl)carbamate is sourced from PubChem (CID 76575997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).