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

C18H17N3O4S — CID 7117110

IUPAC2-[(2R)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(3-nitrophenyl)acetamide
SMILESC[C@@H]1CC(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2)c2ccccc2S1
InChIInChI=1S/C18H17N3O4S/c1-12-9-18(23)20(15-7-2-3-8-16(15)26-12)11-17(22)19-13-5-4-6-14(10-13)21(24)25/h2-8,10,12H,9,11H2,1H3,(H,19,22)/t12-/m1/s1
InChIKeySXCWGELLWDNOPN-GFCCVEGCSA-N
MW371.42 g/mol
LogP3.45
Rot. Bonds4

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

2-[(2R)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(3-nitrophenyl)acetamide (PubChem CID 7117110) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is 2-[(2R)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(2R)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(3-nitrophenyl)acetamide
PubChem CID7117110
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC Name2-[(2R)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(3-nitrophenyl)acetamide
SMILESC[C@@H]1CC(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2)c2ccccc2S1
InChIInChI=1S/C18H17N3O4S/c1-12-9-18(23)20(15-7-2-3-8-16(15)26-12)11-17(22)19-13-5-4-6-14(10-13)21(24)25/h2-8,10,12H,9,11H2,1H3,(H,19,22)/t12-/m1/s1
InChIKeySXCWGELLWDNOPN-GFCCVEGCSA-N
XLogP3.45
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 53.45
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

N-(3-nitrophenyl)-2-[(2S)-4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 27557674
N-(3-chlorophenyl)-2-[(2S)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 40504664
2-[(2R)-2-(furan-2-yl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(3-nitrophenyl)acetamide
CID 27567846
2-[2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(3-nitrophenyl)acetamide
CID 43953675
N-(3-methoxyphenyl)-2-[(2R)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 40504678
N-(3-nitrophenyl)-2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 43953605
N-(4-bromophenyl)-2-[(2R)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 40504667
N-(3-chloro-4-methylphenyl)-2-(2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 20878085
N-(4-ethylphenyl)-2-(2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 6623081
N-cyclohexyl-2-(2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 20878098
2-(2-methyl-4-oxo-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-(3-methylphenyl)acetamide
CID 50799723
2-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-N-(3-nitrophenyl)acetamide
CID 8724831

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-[(2R)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(3-nitrophenyl)acetamide (CID 7117110) is 2-[(2R)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(2R)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-[(2R)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(3-nitrophenyl)acetamide is C[C@@H]1CC(=O)N(CC(=O)Nc2cccc([N+](=O)[O-])c2)c2ccccc2S1.
What is the InChIKey of 2-[(2R)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(3-nitrophenyl)acetamide?
The InChIKey is SXCWGELLWDNOPN-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-12-9-18(23)20(15-7-2-3-8-16(15)26-12)11-17(22)19-13-5-4-6-14(10-13)21(24)25/h2-8,10,12H,9,11H2,1H3,(H,19,22)/t12-/m1/s1.
What are the key properties of 2-[(2R)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(3-nitrophenyl)acetamide?
2-[(2R)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(3-nitrophenyl)acetamide has a molecular weight of 371.42 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 7117110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).