tert-butyl N-[(3R)-8-bromo-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate

C14H17BrN2O3S — CID 130950969

IUPACtert-butyl N-[(3R)-8-bromo-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CSc2cc(Br)ccc2NC1=O
InChIInChI=1S/C14H17BrN2O3S/c1-14(2,3)20-13(19)17-10-7-21-11-6-8(15)4-5-9(11)16-12(10)18/h4-6,10H,7H2,1-3H3,(H,16,18)(H,17,19)/t10-/m0/s1
InChIKeyHYOPXLDOOOFIEY-JTQLQIEISA-N
MW373.27 g/mol
LogP3.39
Rot. Bonds1

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

tert-butyl N-[(3R)-8-bromo-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate (PubChem CID 130950969) has the molecular formula C14H17BrN2O3S and a molecular weight of 373.27 g/mol. Its IUPAC name is tert-butyl N-[(3R)-8-bromo-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-8-bromo-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate
PubChem CID130950969
Molecular FormulaC14H17BrN2O3S
Molecular Weight373.27 g/mol
Exact Mass372.01
IUPAC Nametert-butyl N-[(3R)-8-bromo-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CSc2cc(Br)ccc2NC1=O
InChIInChI=1S/C14H17BrN2O3S/c1-14(2,3)20-13(19)17-10-7-21-11-6-8(15)4-5-9(11)16-12(10)18/h4-6,10H,7H2,1-3H3,(H,16,18)(H,17,19)/t10-/m0/s1
InChIKeyHYOPXLDOOOFIEY-JTQLQIEISA-N
XLogP3.39
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.27
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(3R)-8-bromo-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-(8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)carbamate
CID 130003978
tert-butyl N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate
CID 11185493
tert-butyl N-[(3S)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate;tert-butyl N-[(3S)-2-oxo-7-phenyl-1,3,4,5-tetrahydro-1-benzazepin-3-yl]carbamate
CID 159877152
tert-butyl N-[(3R)-7-[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]oxetan-3-yl]-1,2,4-oxadiazol-3-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate
CID 170786240
tert-butyl N-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]carbamate
CID 57049298
tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]carbamate
CID 59505686
tert-butyl N-(4-oxo-2,3-dihydrothiochromen-3-yl)carbamate
CID 46742696
tert-butyl N-(7-chloro-2-oxo-3,4-dihydro-1H-quinolin-3-yl)carbamate
CID 54520306
tert-butyl N-[(3R)-8-chloro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]carbamate
CID 59362122
benzyl N-[(3S)-8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate
CID 20703161
tert-butyl N-[(3R)-6-(difluoromethoxy)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]carbamate
CID 178034413
tert-butyl N-[(3R)-5,7-dichloro-2-oxo-3,4-dihydro-1H-quinolin-3-yl]carbamate
CID 178034102

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-8-bromo-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-8-bromo-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate (CID 130950969) is tert-butyl N-[(3R)-8-bromo-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-8-bromo-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-8-bromo-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CSc2cc(Br)ccc2NC1=O.
What is the InChIKey of tert-butyl N-[(3R)-8-bromo-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate?
The InChIKey is HYOPXLDOOOFIEY-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17BrN2O3S/c1-14(2,3)20-13(19)17-10-7-21-11-6-8(15)4-5-9(11)16-12(10)18/h4-6,10H,7H2,1-3H3,(H,16,18)(H,17,19)/t10-/m0/s1.
What are the key properties of tert-butyl N-[(3R)-8-bromo-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate?
tert-butyl N-[(3R)-8-bromo-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate has a molecular weight of 373.27 g/mol, XLogP of 3.39, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-8-bromo-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate is sourced from PubChem (CID 130950969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).