ethyl 5-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate

C18H17NO3S — CID 4083983

IUPACethyl 5-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)N(CC)C(=O)c1ccccc1S2
InChIInChI=1S/C18H17NO3S/c1-3-19-14-11-12(18(21)22-4-2)9-10-16(14)23-15-8-6-5-7-13(15)17(19)20/h5-11H,3-4H2,1-2H3
InChIKeyLPTZVQOBCWXUPO-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.99
Rot. Bonds3

About ethyl 5-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate

ethyl 5-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate (PubChem CID 4083983) has the molecular formula C18H17NO3S and a molecular weight of 327.41 g/mol. Its IUPAC name is ethyl 5-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
PubChem CID4083983
Molecular FormulaC18H17NO3S
Molecular Weight327.41 g/mol
Exact Mass327.09
IUPAC Nameethyl 5-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)N(CC)C(=O)c1ccccc1S2
InChIInChI=1S/C18H17NO3S/c1-3-19-14-11-12(18(21)22-4-2)9-10-16(14)23-15-8-6-5-7-13(15)17(19)20/h5-11H,3-4H2,1-2H3
InChIKeyLPTZVQOBCWXUPO-UHFFFAOYSA-N
XLogP3.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

10-Ethyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxylic acid
CID 4083986
10-(2-Methylbenzyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxylic acid
CID 4590670
10-(4-Fluorobenzyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxylic acid
CID 4373362
10-Methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxylic acid
CID 3459174
[2-Oxo-2-(2-phenylsulfanylanilino)ethyl] 3-(dimethylamino)benzoate
CID 2079073
5-[(2-Fluorophenyl)methyl]-6,11-dioxo-3-benzo[b][1,4]benzothiazepinecarboxylic acid
CID 5307699
Ethyl 4-{[(11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepin-8-yl)carbonyl]amino}benzoate
CID 16011044
Methyl 10-[2-(ethyl-3-methylanilino)-2-oxoethyl]-11-oxo-10,11-dihydrodibenzo[B,F][1,4]thiazepine-8-carboxylate
CID 16028814
Methyl 4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxylate
CID 2767715
Ethyl 5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 4068244
4-Methyl-2,3-dihydro-1,4-benzothiazine-6-carboxylic acid methyl ester
CID 5309286
methyl 6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxylate
CID 3613662

Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate?
The IUPAC name of ethyl 5-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate (CID 4083983) is ethyl 5-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate.
What is the SMILES notation for ethyl 5-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate?
The canonical SMILES for ethyl 5-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate is CCOC(=O)c1ccc2c(c1)N(CC)C(=O)c1ccccc1S2.
What is the InChIKey of ethyl 5-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate?
The InChIKey is LPTZVQOBCWXUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3S/c1-3-19-14-11-12(18(21)22-4-2)9-10-16(14)23-15-8-6-5-7-13(15)17(19)20/h5-11H,3-4H2,1-2H3.
What are the key properties of ethyl 5-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate?
ethyl 5-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate has a molecular weight of 327.41 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate is sourced from PubChem (CID 4083983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).