propyl 4-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate

C20H20N2O4S — CID 32753148

IUPACpropyl 4-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)NC(=O)CCS3)cc1
InChIInChI=1S/C20H20N2O4S/c1-2-10-26-20(25)13-3-6-15(7-4-13)21-19(24)14-5-8-17-16(12-14)22-18(23)9-11-27-17/h3-8,12H,2,9-11H2,1H3,(H,21,24)(H,22,23)
InChIKeyIKSOJILKABZUHM-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.94
Rot. Bonds5

About propyl 4-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate

propyl 4-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate (PubChem CID 32753148) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is propyl 4-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate
PubChem CID32753148
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Namepropyl 4-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)NC(=O)CCS3)cc1
InChIInChI=1S/C20H20N2O4S/c1-2-10-26-20(25)13-3-6-15(7-4-13)21-19(24)14-5-8-17-16(12-14)22-18(23)9-11-27-17/h3-8,12H,2,9-11H2,1H3,(H,21,24)(H,22,23)
InChIKeyIKSOJILKABZUHM-UHFFFAOYSA-N
XLogP3.94
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze propyl 4-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate
CID 30754369
[2-(butylamino)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848279
4-oxo-N-pentyl-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 32684583
N-[4-(difluoromethylsulfanyl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 30683339
[2-oxo-2-(propan-2-ylamino)ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848262
2-(4-methoxyphenyl)ethyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848552
N-[4-(ethylcarbamoyl)phenyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 55753946
N-[3-(4-ethylphenyl)-1,2-oxazol-5-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 56569903
N-[(2S)-1-aminopropan-2-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide;hydrochloride
CID 120507401
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848171
2-(4-chlorophenoxy)ethyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848144
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848197

Frequently Asked Questions

What is the IUPAC name of propyl 4-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate?
The IUPAC name of propyl 4-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate (CID 32753148) is propyl 4-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate.
What is the SMILES notation for propyl 4-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate?
The canonical SMILES for propyl 4-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate is CCCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)NC(=O)CCS3)cc1.
What is the InChIKey of propyl 4-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate?
The InChIKey is IKSOJILKABZUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-2-10-26-20(25)13-3-6-15(7-4-13)21-19(24)14-5-8-17-16(12-14)22-18(23)9-11-27-17/h3-8,12H,2,9-11H2,1H3,(H,21,24)(H,22,23).
What are the key properties of propyl 4-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate?
propyl 4-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate has a molecular weight of 384.46 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate is sourced from PubChem (CID 32753148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).