tert-butyl N-(8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)carbamate

C15H20N2O3S — CID 130003978

IUPACtert-butyl N-(8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)carbamate
SMILESCc1ccc2c(c1)SCC(NC(=O)OC(C)(C)C)C(=O)N2
InChIInChI=1S/C15H20N2O3S/c1-9-5-6-10-12(7-9)21-8-11(13(18)16-10)17-14(19)20-15(2,3)4/h5-7,11H,8H2,1-4H3,(H,16,18)(H,17,19)
InChIKeyXEDIIOAGJNVZNR-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.93
Rot. Bonds1

About tert-butyl N-(8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)carbamate

tert-butyl N-(8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)carbamate (PubChem CID 130003978) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is tert-butyl N-(8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)carbamate
PubChem CID130003978
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Nametert-butyl N-(8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)carbamate
SMILESCc1ccc2c(c1)SCC(NC(=O)OC(C)(C)C)C(=O)N2
InChIInChI=1S/C15H20N2O3S/c1-9-5-6-10-12(7-9)21-8-11(13(18)16-10)17-14(19)20-15(2,3)4/h5-7,11H,8H2,1-4H3,(H,16,18)(H,17,19)
InChIKeyXEDIIOAGJNVZNR-UHFFFAOYSA-N
XLogP2.93
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)carbamate?
The IUPAC name of tert-butyl N-(8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)carbamate (CID 130003978) is tert-butyl N-(8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)carbamate is Cc1ccc2c(c1)SCC(NC(=O)OC(C)(C)C)C(=O)N2.
What is the InChIKey of tert-butyl N-(8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)carbamate?
The InChIKey is XEDIIOAGJNVZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-9-5-6-10-12(7-9)21-8-11(13(18)16-10)17-14(19)20-15(2,3)4/h5-7,11H,8H2,1-4H3,(H,16,18)(H,17,19).
What are the key properties of tert-butyl N-(8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)carbamate?
tert-butyl N-(8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)carbamate has a molecular weight of 308.40 g/mol, XLogP of 2.93, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)carbamate is sourced from PubChem (CID 130003978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).