benzyl N-[2-(4-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate

C23H19ClN2O3S — CID 14648631

IUPACbenzyl N-[2-(4-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate
SMILESO=C(NC1C(=O)Nc2ccccc2SC1c1ccc(Cl)cc1)OCc1ccccc1
InChIInChI=1S/C23H19ClN2O3S/c24-17-12-10-16(11-13-17)21-20(22(27)25-18-8-4-5-9-19(18)30-21)26-23(28)29-14-15-6-2-1-3-7-15/h1-13,20-21H,14H2,(H,25,27)(H,26,28)
InChIKeyWXFUSRZLUZTXHC-UHFFFAOYSA-N
MW438.94 g/mol
LogP5.42
Rot. Bonds4

About benzyl N-[2-(4-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate

benzyl N-[2-(4-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate (PubChem CID 14648631) has the molecular formula C23H19ClN2O3S and a molecular weight of 438.94 g/mol. Its IUPAC name is benzyl N-[2-(4-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-(4-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate
PubChem CID14648631
Molecular FormulaC23H19ClN2O3S
Molecular Weight438.94 g/mol
Exact Mass438.08
IUPAC Namebenzyl N-[2-(4-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate
SMILESO=C(NC1C(=O)Nc2ccccc2SC1c1ccc(Cl)cc1)OCc1ccccc1
InChIInChI=1S/C23H19ClN2O3S/c24-17-12-10-16(11-13-17)21-20(22(27)25-18-8-4-5-9-19(18)30-21)26-23(28)29-14-15-6-2-1-3-7-15/h1-13,20-21H,14H2,(H,25,27)(H,26,28)
InChIKeyWXFUSRZLUZTXHC-UHFFFAOYSA-N
XLogP5.42
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.94
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[(2R,3S)-2-(2,5-difluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate
CID 68916882
benzyl N-(4-oxo-2-thiophen-2-yl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)carbamate
CID 14648551
[(2R,3S)-2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamic acid
CID 57107032
2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-phenylmethoxyacetamide
CID 9227408
(2R,3R)-3-hydroxy-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 13327107
3-hydroxy-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 3242458
(2S)-2-[[(2R,3R)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]amino]-N-(2-phenylacetyl)propanamide
CID 68916350
benzyl N-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)carbamate
CID 110778827
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2621974
benzyl N-[(2R,3S)-2-methyl-4-oxoazetidin-3-yl]carbamate
CID 70415779
benzyl N-(2,5-dioxo-3,4-dihydro-1H-1-benzazepin-3-yl)carbamate
CID 118564381
(2S)-2-amino-N-[(2R,3R)-2-(4-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-N-[2-(3,5-difluorophenyl)acetyl]propanamide
CID 68921186

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(4-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate?
The IUPAC name of benzyl N-[2-(4-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate (CID 14648631) is benzyl N-[2-(4-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[2-(4-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate?
The canonical SMILES for benzyl N-[2-(4-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate is O=C(NC1C(=O)Nc2ccccc2SC1c1ccc(Cl)cc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-(4-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate?
The InChIKey is WXFUSRZLUZTXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O3S/c24-17-12-10-16(11-13-17)21-20(22(27)25-18-8-4-5-9-19(18)30-21)26-23(28)29-14-15-6-2-1-3-7-15/h1-13,20-21H,14H2,(H,25,27)(H,26,28).
What are the key properties of benzyl N-[2-(4-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate?
benzyl N-[2-(4-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate has a molecular weight of 438.94 g/mol, XLogP of 5.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(4-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate is sourced from PubChem (CID 14648631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).