N-(3-nitrophenyl)-2-[(2S)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide

C23H19N3O4S — CID 27557674

IUPACN-(3-nitrophenyl)-2-[(2S)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
SMILESO=C(CN1C(=O)C[C@@H](c2ccccc2)Sc2ccccc21)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H19N3O4S/c27-22(24-17-9-6-10-18(13-17)26(29)30)15-25-19-11-4-5-12-20(19)31-21(14-23(25)28)16-7-2-1-3-8-16/h1-13,21H,14-15H2,(H,24,27)/t21-/m0/s1
InChIKeyJPTUCRQIPGACQT-NRFANRHFSA-N
MW433.49 g/mol
LogP4.80
Rot. Bonds5

About N-(3-nitrophenyl)-2-[(2S)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide

N-(3-nitrophenyl)-2-[(2S)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide (PubChem CID 27557674) has the molecular formula C23H19N3O4S and a molecular weight of 433.49 g/mol. Its IUPAC name is N-(3-nitrophenyl)-2-[(2S)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide.

Molecular Properties

Compound NameN-(3-nitrophenyl)-2-[(2S)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
PubChem CID27557674
Molecular FormulaC23H19N3O4S
Molecular Weight433.49 g/mol
Exact Mass433.11
IUPAC NameN-(3-nitrophenyl)-2-[(2S)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
SMILESO=C(CN1C(=O)C[C@@H](c2ccccc2)Sc2ccccc21)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H19N3O4S/c27-22(24-17-9-6-10-18(13-17)26(29)30)15-25-19-11-4-5-12-20(19)31-21(14-23(25)28)16-7-2-1-3-8-16/h1-13,21H,14-15H2,(H,24,27)/t21-/m0/s1
InChIKeyJPTUCRQIPGACQT-NRFANRHFSA-N
XLogP4.80
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2R)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(3-nitrophenyl)acetamide
CID 7117110
2-[2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(3-nitrophenyl)acetamide
CID 43953675
2-[(2R)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(3-nitrophenyl)acetamide
CID 27567846
2-[(2S)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 92667324
N-(3-nitrophenyl)-2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 43953605
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 20878131
N-(3,4-dimethoxyphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 20878129
N-(4-acetylphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 20878136
N-(4-butylphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 43953632
N-(4-ethoxyphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 20878126
2-[(2R)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-phenylacetamide
CID 41060553
2-[(2R)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 92667323

Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)-2-[(2S)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
The IUPAC name of N-(3-nitrophenyl)-2-[(2S)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide (CID 27557674) is N-(3-nitrophenyl)-2-[(2S)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide.
What is the SMILES notation for N-(3-nitrophenyl)-2-[(2S)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
The canonical SMILES for N-(3-nitrophenyl)-2-[(2S)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide is O=C(CN1C(=O)C[C@@H](c2ccccc2)Sc2ccccc21)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-nitrophenyl)-2-[(2S)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
The InChIKey is JPTUCRQIPGACQT-NRFANRHFSA-N. The full InChI is InChI=1S/C23H19N3O4S/c27-22(24-17-9-6-10-18(13-17)26(29)30)15-25-19-11-4-5-12-20(19)31-21(14-23(25)28)16-7-2-1-3-8-16/h1-13,21H,14-15H2,(H,24,27)/t21-/m0/s1.
What are the key properties of N-(3-nitrophenyl)-2-[(2S)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
N-(3-nitrophenyl)-2-[(2S)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide has a molecular weight of 433.49 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-2-[(2S)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide is sourced from PubChem (CID 27557674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).