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

C17H15NO3S — CID 4068244

IUPACethyl 5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)N(C)C(=O)c1ccccc1S2
InChIInChI=1S/C17H15NO3S/c1-3-21-17(20)11-8-9-15-13(10-11)18(2)16(19)12-6-4-5-7-14(12)22-15/h4-10H,3H2,1-2H3
InChIKeyXXIWFCOIDPHWQN-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.60
Rot. Bonds2

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

ethyl 5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate (PubChem CID 4068244) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is ethyl 5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
PubChem CID4068244
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Nameethyl 5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)N(C)C(=O)c1ccccc1S2
InChIInChI=1S/C17H15NO3S/c1-3-21-17(20)11-8-9-15-13(10-11)18(2)16(19)12-6-4-5-7-14(12)22-15/h4-10H,3H2,1-2H3
InChIKeyXXIWFCOIDPHWQN-UHFFFAOYSA-N
XLogP3.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate?
The IUPAC name of ethyl 5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate (CID 4068244) is ethyl 5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate is CCOC(=O)c1ccc2c(c1)N(C)C(=O)c1ccccc1S2.
What is the InChIKey of ethyl 5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate?
The InChIKey is XXIWFCOIDPHWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S/c1-3-21-17(20)11-8-9-15-13(10-11)18(2)16(19)12-6-4-5-7-14(12)22-15/h4-10H,3H2,1-2H3.
What are the key properties of ethyl 5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate?
ethyl 5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate has a molecular weight of 313.38 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate is sourced from PubChem (CID 4068244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).