2-(4-chlorophenoxy)ethyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate

C18H16ClNO4S — CID 7848144

IUPAC2-(4-chlorophenoxy)ethyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
SMILESO=C1CCSc2ccc(C(=O)OCCOc3ccc(Cl)cc3)cc2N1
InChIInChI=1S/C18H16ClNO4S/c19-13-2-4-14(5-3-13)23-8-9-24-18(22)12-1-6-16-15(11-12)20-17(21)7-10-25-16/h1-6,11H,7-10H2,(H,20,21)
InChIKeyCUNQGCSDFDRGLN-UHFFFAOYSA-N
MW377.85 g/mol
LogP4.01
Rot. Bonds5

About 2-(4-chlorophenoxy)ethyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate

2-(4-chlorophenoxy)ethyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate (PubChem CID 7848144) has the molecular formula C18H16ClNO4S and a molecular weight of 377.85 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)ethyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate.

Molecular Properties

Compound Name2-(4-chlorophenoxy)ethyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
PubChem CID7848144
Molecular FormulaC18H16ClNO4S
Molecular Weight377.85 g/mol
Exact Mass377.05
IUPAC Name2-(4-chlorophenoxy)ethyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
SMILESO=C1CCSc2ccc(C(=O)OCCOc3ccc(Cl)cc3)cc2N1
InChIInChI=1S/C18H16ClNO4S/c19-13-2-4-14(5-3-13)23-8-9-24-18(22)12-1-6-16-15(11-12)20-17(21)7-10-25-16/h1-6,11H,7-10H2,(H,20,21)
InChIKeyCUNQGCSDFDRGLN-UHFFFAOYSA-N
XLogP4.01
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenyl)ethyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848552
[2-oxo-2-(2-phenoxyethylamino)ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 8607464
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848171
[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848701
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848846
N'-[2-(4-chlorophenyl)acetyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbohydrazide
CID 30755493
[2-oxo-2-(propan-2-ylamino)ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848262
propyl 4-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]benzoate
CID 32753148
[2-(butylamino)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848279
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848184
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848134
(4-methylsulfanylphenyl)methyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848841

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)ethyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate?
The IUPAC name of 2-(4-chlorophenoxy)ethyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate (CID 7848144) is 2-(4-chlorophenoxy)ethyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate.
What is the SMILES notation for 2-(4-chlorophenoxy)ethyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate?
The canonical SMILES for 2-(4-chlorophenoxy)ethyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate is O=C1CCSc2ccc(C(=O)OCCOc3ccc(Cl)cc3)cc2N1.
What is the InChIKey of 2-(4-chlorophenoxy)ethyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate?
The InChIKey is CUNQGCSDFDRGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO4S/c19-13-2-4-14(5-3-13)23-8-9-24-18(22)12-1-6-16-15(11-12)20-17(21)7-10-25-16/h1-6,11H,7-10H2,(H,20,21).
What are the key properties of 2-(4-chlorophenoxy)ethyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate?
2-(4-chlorophenoxy)ethyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate has a molecular weight of 377.85 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)ethyl 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate is sourced from PubChem (CID 7848144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).