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

C21H18N2O3S2 — CID 14648551

IUPACbenzyl N-(4-oxo-2-thiophen-2-yl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)carbamate
SMILESO=C(NC1C(=O)Nc2ccccc2SC1c1cccs1)OCc1ccccc1
InChIInChI=1S/C21H18N2O3S2/c24-20-18(23-21(25)26-13-14-7-2-1-3-8-14)19(17-11-6-12-27-17)28-16-10-5-4-9-15(16)22-20/h1-12,18-19H,13H2,(H,22,24)(H,23,25)
InChIKeyMBXUGYIDBUWJJI-UHFFFAOYSA-N
MW410.52 g/mol
LogP4.83
Rot. Bonds4

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

benzyl N-(4-oxo-2-thiophen-2-yl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)carbamate (PubChem CID 14648551) has the molecular formula C21H18N2O3S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is benzyl N-(4-oxo-2-thiophen-2-yl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(4-oxo-2-thiophen-2-yl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)carbamate
PubChem CID14648551
Molecular FormulaC21H18N2O3S2
Molecular Weight410.52 g/mol
Exact Mass410.08
IUPAC Namebenzyl N-(4-oxo-2-thiophen-2-yl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)carbamate
SMILESO=C(NC1C(=O)Nc2ccccc2SC1c1cccs1)OCc1ccccc1
InChIInChI=1S/C21H18N2O3S2/c24-20-18(23-21(25)26-13-14-7-2-1-3-8-14)19(17-11-6-12-27-17)28-16-10-5-4-9-15(16)22-20/h1-12,18-19H,13H2,(H,22,24)(H,23,25)
InChIKeyMBXUGYIDBUWJJI-UHFFFAOYSA-N
XLogP4.83
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[2-(4-chlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate
CID 14648631
benzyl N-[(2R,3S)-2-(2,5-difluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate
CID 68916882
2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-phenylmethoxyacetamide
CID 9227408
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
[(2R,3S)-2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamic acid
CID 57107032
benzyl N-[(2R,3R)-2-acetyl-4-oxoazetidin-3-yl]carbamate
CID 54247862
benzyl N-(2-acetyl-4-oxoazetidin-3-yl)carbamate
CID 54247861
benzyl N-[(3S)-8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate
CID 20703161
benzyl N-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)carbamate
CID 110778827
benzyl N-(2,3-dihydro-1H-indol-3-yl)carbamate;hydrochloride
CID 139270731
benzyl N-(2-oxo-4-phenoxyazetidin-3-yl)carbamate
CID 54479778

Frequently Asked Questions

What is the IUPAC name of benzyl N-(4-oxo-2-thiophen-2-yl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)carbamate?
The IUPAC name of benzyl N-(4-oxo-2-thiophen-2-yl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)carbamate (CID 14648551) is benzyl N-(4-oxo-2-thiophen-2-yl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)carbamate.
What is the SMILES notation for benzyl N-(4-oxo-2-thiophen-2-yl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)carbamate?
The canonical SMILES for benzyl N-(4-oxo-2-thiophen-2-yl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)carbamate is O=C(NC1C(=O)Nc2ccccc2SC1c1cccs1)OCc1ccccc1.
What is the InChIKey of benzyl N-(4-oxo-2-thiophen-2-yl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)carbamate?
The InChIKey is MBXUGYIDBUWJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3S2/c24-20-18(23-21(25)26-13-14-7-2-1-3-8-14)19(17-11-6-12-27-17)28-16-10-5-4-9-15(16)22-20/h1-12,18-19H,13H2,(H,22,24)(H,23,25).
What are the key properties of benzyl N-(4-oxo-2-thiophen-2-yl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)carbamate?
benzyl N-(4-oxo-2-thiophen-2-yl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)carbamate has a molecular weight of 410.52 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(4-oxo-2-thiophen-2-yl-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)carbamate is sourced from PubChem (CID 14648551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).