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

C19H20N2O3S — CID 40504678

IUPACN-(3-methoxyphenyl)-2-[(2R)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
SMILESCOc1cccc(NC(=O)CN2C(=O)C[C@@H](C)Sc3ccccc32)c1
InChIInChI=1S/C19H20N2O3S/c1-13-10-19(23)21(16-8-3-4-9-17(16)25-13)12-18(22)20-14-6-5-7-15(11-14)24-2/h3-9,11,13H,10,12H2,1-2H3,(H,20,22)/t13-/m1/s1
InChIKeyKRMLDCOEAJJTNE-CYBMUJFWSA-N
MW356.45 g/mol
LogP3.55
Rot. Bonds4

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

N-(3-methoxyphenyl)-2-[(2R)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide (PubChem CID 40504678) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2-[(2R)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-2-[(2R)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
PubChem CID40504678
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC NameN-(3-methoxyphenyl)-2-[(2R)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
SMILESCOc1cccc(NC(=O)CN2C(=O)C[C@@H](C)Sc3ccccc32)c1
InChIInChI=1S/C19H20N2O3S/c1-13-10-19(23)21(16-8-3-4-9-17(16)25-13)12-18(22)20-14-6-5-7-15(11-14)24-2/h3-9,11,13H,10,12H2,1-2H3,(H,20,22)/t13-/m1/s1
InChIKeyKRMLDCOEAJJTNE-CYBMUJFWSA-N
XLogP3.55
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(3-methoxyphenyl)-2-[(2R)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide with MolForge

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Related Compounds

N-(3-chlorophenyl)-2-[(2S)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 40504664
N-(3-methoxyphenyl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 51194798
2-[(2R)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-(3-nitrophenyl)acetamide
CID 7117110
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-(3-acetamidophenyl)-2-[(2R)-2-(3,4-dimethoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 51568429
N-(3,4-dimethoxyphenyl)-2-(4-oxo-2-phenyl-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 20878129
2-[(2R)-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]-N-phenylacetamide
CID 41060553
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 27443231
N-(4-ethylphenyl)-2-[(2R)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 28874910
N-(4-ethylphenyl)-2-[(2S)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 28874909

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-2-[(2R)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
The IUPAC name of N-(3-methoxyphenyl)-2-[(2R)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide (CID 40504678) is N-(3-methoxyphenyl)-2-[(2R)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide.
What is the SMILES notation for N-(3-methoxyphenyl)-2-[(2R)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
The canonical SMILES for N-(3-methoxyphenyl)-2-[(2R)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide is COc1cccc(NC(=O)CN2C(=O)C[C@@H](C)Sc3ccccc32)c1.
What is the InChIKey of N-(3-methoxyphenyl)-2-[(2R)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
The InChIKey is KRMLDCOEAJJTNE-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-13-10-19(23)21(16-8-3-4-9-17(16)25-13)12-18(22)20-14-6-5-7-15(11-14)24-2/h3-9,11,13H,10,12H2,1-2H3,(H,20,22)/t13-/m1/s1.
What are the key properties of N-(3-methoxyphenyl)-2-[(2R)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide?
N-(3-methoxyphenyl)-2-[(2R)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide has a molecular weight of 356.45 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-2-[(2R)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide is sourced from PubChem (CID 40504678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).