tert-butyl 4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepine-5-carboxylate

C20H21NO3S — CID 132936879

IUPACtert-butyl 4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CC(c2ccccc2)Sc2ccccc21
InChIInChI=1S/C20H21NO3S/c1-20(2,3)24-19(23)21-15-11-7-8-12-16(15)25-17(13-18(21)22)14-9-5-4-6-10-14/h4-12,17H,13H2,1-3H3
InChIKeyXKBCDUODYDAFDR-UHFFFAOYSA-N
MW355.46 g/mol
LogP5.19
Rot. Bonds1

About tert-butyl 4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepine-5-carboxylate

tert-butyl 4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepine-5-carboxylate (PubChem CID 132936879) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is tert-butyl 4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepine-5-carboxylate
PubChem CID132936879
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Nametert-butyl 4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CC(c2ccccc2)Sc2ccccc21
InChIInChI=1S/C20H21NO3S/c1-20(2,3)24-19(23)21-15-11-7-8-12-16(15)25-17(13-18(21)22)14-9-5-4-6-10-14/h4-12,17H,13H2,1-3H3
InChIKeyXKBCDUODYDAFDR-UHFFFAOYSA-N
XLogP5.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.46
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-phenyl-1,4-benzothiazine-4-carboxylate
CID 135005228
tert-butyl 2,6-diphenyl-4H-pyridine-1-carboxylate
CID 11858652
tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate
CID 42598467
N-(4-acetylphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 20878136
N-(3,4-dimethoxyphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 20878129
N-(4-butylphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 43953632
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-benzothiazin-3-yl]acetic acid
CID 71097363
tert-butyl 9H-acridine-10-carboxylate
CID 102499784
(2S)-2-(4-methoxyphenyl)-5-phenacyl-2,3-dihydro-1,5-benzothiazepin-4-one
CID 40504768
tert-butyl (2R,3R)-2,3-diphenylaziridine-1-carboxylate
CID 101106252
tert-butyl 9-nitroso-9H-acridine-10-carboxylate
CID 102127033
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepine-5-carboxylate?
The IUPAC name of tert-butyl 4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepine-5-carboxylate (CID 132936879) is tert-butyl 4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepine-5-carboxylate.
What is the SMILES notation for tert-butyl 4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepine-5-carboxylate?
The canonical SMILES for tert-butyl 4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepine-5-carboxylate is CC(C)(C)OC(=O)N1C(=O)CC(c2ccccc2)Sc2ccccc21.
What is the InChIKey of tert-butyl 4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepine-5-carboxylate?
The InChIKey is XKBCDUODYDAFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-20(2,3)24-19(23)21-15-11-7-8-12-16(15)25-17(13-18(21)22)14-9-5-4-6-10-14/h4-12,17H,13H2,1-3H3.
What are the key properties of tert-butyl 4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepine-5-carboxylate?
tert-butyl 4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepine-5-carboxylate has a molecular weight of 355.46 g/mol, XLogP of 5.19, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepine-5-carboxylate is sourced from PubChem (CID 132936879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).