ethyl 2-[(5-methyl-6-oxopyrido[2,3-b][1,4]benzothiazepin-8-yl)amino]-2-oxoacetate

C17H15N3O4S — CID 75489563

IUPACethyl 2-[(5-methyl-6-oxopyrido[2,3-b][1,4]benzothiazepin-8-yl)amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1ccc2c(c1)C(=O)N(C)c1cccnc1S2
InChIInChI=1S/C17H15N3O4S/c1-3-24-17(23)14(21)19-10-6-7-13-11(9-10)16(22)20(2)12-5-4-8-18-15(12)25-13/h4-9H,3H2,1-2H3,(H,19,21)
InChIKeyJRZBJXVNWVBQGO-UHFFFAOYSA-N
MW357.39 g/mol
LogP2.32
Rot. Bonds2

About ethyl 2-[(5-methyl-6-oxopyrido[2,3-b][1,4]benzothiazepin-8-yl)amino]-2-oxoacetate

ethyl 2-[(5-methyl-6-oxopyrido[2,3-b][1,4]benzothiazepin-8-yl)amino]-2-oxoacetate (PubChem CID 75489563) has the molecular formula C17H15N3O4S and a molecular weight of 357.39 g/mol. Its IUPAC name is ethyl 2-[(5-methyl-6-oxopyrido[2,3-b][1,4]benzothiazepin-8-yl)amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(5-methyl-6-oxopyrido[2,3-b][1,4]benzothiazepin-8-yl)amino]-2-oxoacetate
PubChem CID75489563
Molecular FormulaC17H15N3O4S
Molecular Weight357.39 g/mol
Exact Mass357.08
IUPAC Nameethyl 2-[(5-methyl-6-oxopyrido[2,3-b][1,4]benzothiazepin-8-yl)amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1ccc2c(c1)C(=O)N(C)c1cccnc1S2
InChIInChI=1S/C17H15N3O4S/c1-3-24-17(23)14(21)19-10-6-7-13-11(9-10)16(22)20(2)12-5-4-8-18-15(12)25-13/h4-9H,3H2,1-2H3,(H,19,21)
InChIKeyJRZBJXVNWVBQGO-UHFFFAOYSA-N
XLogP2.32
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-methyl-6-oxopyrido[2,3-b][1,4]benzothiazepin-8-yl)amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[(5-methyl-6-oxopyrido[2,3-b][1,4]benzothiazepin-8-yl)amino]-2-oxoacetate (CID 75489563) is ethyl 2-[(5-methyl-6-oxopyrido[2,3-b][1,4]benzothiazepin-8-yl)amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(5-methyl-6-oxopyrido[2,3-b][1,4]benzothiazepin-8-yl)amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(5-methyl-6-oxopyrido[2,3-b][1,4]benzothiazepin-8-yl)amino]-2-oxoacetate is CCOC(=O)C(=O)Nc1ccc2c(c1)C(=O)N(C)c1cccnc1S2.
What is the InChIKey of ethyl 2-[(5-methyl-6-oxopyrido[2,3-b][1,4]benzothiazepin-8-yl)amino]-2-oxoacetate?
The InChIKey is JRZBJXVNWVBQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S/c1-3-24-17(23)14(21)19-10-6-7-13-11(9-10)16(22)20(2)12-5-4-8-18-15(12)25-13/h4-9H,3H2,1-2H3,(H,19,21).
What are the key properties of ethyl 2-[(5-methyl-6-oxopyrido[2,3-b][1,4]benzothiazepin-8-yl)amino]-2-oxoacetate?
ethyl 2-[(5-methyl-6-oxopyrido[2,3-b][1,4]benzothiazepin-8-yl)amino]-2-oxoacetate has a molecular weight of 357.39 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-methyl-6-oxopyrido[2,3-b][1,4]benzothiazepin-8-yl)amino]-2-oxoacetate is sourced from PubChem (CID 75489563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).