[4-[(2-methoxybenzoyl)amino]phenyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate

C24H20N2O5S — CID 26700219

IUPAC[4-[(2-methoxybenzoyl)amino]phenyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
SMILESCOc1ccccc1C(=O)Nc1ccc(OC(=O)c2ccc3c(c2)NC(=O)CCS3)cc1
InChIInChI=1S/C24H20N2O5S/c1-30-20-5-3-2-4-18(20)23(28)25-16-7-9-17(10-8-16)31-24(29)15-6-11-21-19(14-15)26-22(27)12-13-32-21/h2-11,14H,12-13H2,1H3,(H,25,28)(H,26,27)
InChIKeyQYLDWLMJVXQJBM-UHFFFAOYSA-N
MW448.50 g/mol
LogP4.60
Rot. Bonds5

About [4-[(2-methoxybenzoyl)amino]phenyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate

[4-[(2-methoxybenzoyl)amino]phenyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate (PubChem CID 26700219) has the molecular formula C24H20N2O5S and a molecular weight of 448.50 g/mol. Its IUPAC name is [4-[(2-methoxybenzoyl)amino]phenyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate.

Molecular Properties

Compound Name[4-[(2-methoxybenzoyl)amino]phenyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
PubChem CID26700219
Molecular FormulaC24H20N2O5S
Molecular Weight448.50 g/mol
Exact Mass448.11
IUPAC Name[4-[(2-methoxybenzoyl)amino]phenyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
SMILESCOc1ccccc1C(=O)Nc1ccc(OC(=O)c2ccc3c(c2)NC(=O)CCS3)cc1
InChIInChI=1S/C24H20N2O5S/c1-30-20-5-3-2-4-18(20)23(28)25-16-7-9-17(10-8-16)31-24(29)15-6-11-21-19(14-15)26-22(27)12-13-32-21/h2-11,14H,12-13H2,1H3,(H,25,28)(H,26,27)
InChIKeyQYLDWLMJVXQJBM-UHFFFAOYSA-N
XLogP4.60
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[(2-methoxybenzoyl)amino]phenyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate with MolForge

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Related Compounds

methyl 3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate
CID 30754369
N-[4-(2-methoxyphenoxy)phenyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 42009236
propyl 4-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate
CID 32753148
[4-[(2-methoxybenzoyl)amino]phenyl] 2-chloropyridine-4-carboxylate
CID 32694424
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 8563145
[4-[(2-methoxybenzoyl)amino]phenyl] 4-nitrobenzoate
CID 26190244
2-(4-methoxyphenyl)ethyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848552
N-(3-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 29371322
methyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-8-carboxylate
CID 115098811
[2-(phenylcarbamoyl)phenyl] 3-methoxybenzoate
CID 837711
N-[4-(4-methylphenoxy)phenyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 7980632
[2-(2-methoxyanilino)-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7292138

Frequently Asked Questions

What is the IUPAC name of [4-[(2-methoxybenzoyl)amino]phenyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate?
The IUPAC name of [4-[(2-methoxybenzoyl)amino]phenyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate (CID 26700219) is [4-[(2-methoxybenzoyl)amino]phenyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate.
What is the SMILES notation for [4-[(2-methoxybenzoyl)amino]phenyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate?
The canonical SMILES for [4-[(2-methoxybenzoyl)amino]phenyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate is COc1ccccc1C(=O)Nc1ccc(OC(=O)c2ccc3c(c2)NC(=O)CCS3)cc1.
What is the InChIKey of [4-[(2-methoxybenzoyl)amino]phenyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate?
The InChIKey is QYLDWLMJVXQJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O5S/c1-30-20-5-3-2-4-18(20)23(28)25-16-7-9-17(10-8-16)31-24(29)15-6-11-21-19(14-15)26-22(27)12-13-32-21/h2-11,14H,12-13H2,1H3,(H,25,28)(H,26,27).
What are the key properties of [4-[(2-methoxybenzoyl)amino]phenyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate?
[4-[(2-methoxybenzoyl)amino]phenyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate has a molecular weight of 448.50 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methoxybenzoyl)amino]phenyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate is sourced from PubChem (CID 26700219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).