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

C14H18N2O3S — CID 11185493

IUPACtert-butyl N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CSc2ccccc2NC1=O
InChIInChI=1S/C14H18N2O3S/c1-14(2,3)19-13(18)16-10-8-20-11-7-5-4-6-9(11)15-12(10)17/h4-7,10H,8H2,1-3H3,(H,15,17)(H,16,18)/t10-/m1/s1
InChIKeyYHSONFJMJNCOAE-SNVBAGLBSA-N
MW294.38 g/mol
LogP2.62
Rot. Bonds1

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

tert-butyl N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate (PubChem CID 11185493) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is tert-butyl N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate
PubChem CID11185493
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Nametert-butyl N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CSc2ccccc2NC1=O
InChIInChI=1S/C14H18N2O3S/c1-14(2,3)19-13(18)16-10-8-20-11-7-5-4-6-9(11)15-12(10)17/h4-7,10H,8H2,1-3H3,(H,15,17)(H,16,18)/t10-/m1/s1
InChIKeyYHSONFJMJNCOAE-SNVBAGLBSA-N
XLogP2.62
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate (CID 11185493) is tert-butyl N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CSc2ccccc2NC1=O.
What is the InChIKey of tert-butyl N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate?
The InChIKey is YHSONFJMJNCOAE-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-14(2,3)19-13(18)16-10-8-20-11-7-5-4-6-9(11)15-12(10)17/h4-7,10H,8H2,1-3H3,(H,15,17)(H,16,18)/t10-/m1/s1.
What are the key properties of tert-butyl N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate?
tert-butyl N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate has a molecular weight of 294.38 g/mol, XLogP of 2.62, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate is sourced from PubChem (CID 11185493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).