5-bromo-N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)furan-2-carboxamide

C19H14BrN3O3S — CID 53182593

IUPAC5-bromo-N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)furan-2-carboxamide
SMILESCCN1C(=O)c2cccnc2Sc2cc(NC(=O)c3ccc(Br)o3)ccc21
InChIInChI=1S/C19H14BrN3O3S/c1-2-23-13-6-5-11(22-17(24)14-7-8-16(20)26-14)10-15(13)27-18-12(19(23)25)4-3-9-21-18/h3-10H,2H2,1H3,(H,22,24)
InChIKeyJQIQOOWYTMLXFT-UHFFFAOYSA-N
MW444.31 g/mol
LogP4.82
Rot. Bonds3

About 5-bromo-N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)furan-2-carboxamide

5-bromo-N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)furan-2-carboxamide (PubChem CID 53182593) has the molecular formula C19H14BrN3O3S and a molecular weight of 444.31 g/mol. Its IUPAC name is 5-bromo-N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)furan-2-carboxamide
PubChem CID53182593
Molecular FormulaC19H14BrN3O3S
Molecular Weight444.31 g/mol
Exact Mass442.99
IUPAC Name5-bromo-N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)furan-2-carboxamide
SMILESCCN1C(=O)c2cccnc2Sc2cc(NC(=O)c3ccc(Br)o3)ccc21
InChIInChI=1S/C19H14BrN3O3S/c1-2-23-13-6-5-11(22-17(24)14-7-8-16(20)26-14)10-15(13)27-18-12(19(23)25)4-3-9-21-18/h3-10H,2H2,1H3,(H,22,24)
InChIKeyJQIQOOWYTMLXFT-UHFFFAOYSA-N
XLogP4.82
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.31
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-bromo-N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)furan-2-carboxamide with MolForge

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Related Compounds

N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)-5-methylthiophene-2-carboxamide
CID 53182630
N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)cyclobutanecarboxamide
CID 53182619
2-(4-chlorophenoxy)-N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)acetamide
CID 53182663
N-[(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)methyl]-2-phenoxyacetamide
CID 53040326
N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)benzamide
CID 53182583
N-(2-ethoxyphenyl)-6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173406
6-ethyl-5-oxo-N-(oxolan-2-ylmethyl)pyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173381
N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)thiophene-2-carboxamide
CID 53182517
1-(4-bromo-3-methylphenyl)-3-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)urea
CID 46361269
N-(3-methylphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide
CID 20887841
6-methyl-N-(4-methylphenyl)-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173341
N-(3,4-difluorophenyl)-6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173355

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)furan-2-carboxamide?
The IUPAC name of 5-bromo-N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)furan-2-carboxamide (CID 53182593) is 5-bromo-N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)furan-2-carboxamide is CCN1C(=O)c2cccnc2Sc2cc(NC(=O)c3ccc(Br)o3)ccc21.
What is the InChIKey of 5-bromo-N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)furan-2-carboxamide?
The InChIKey is JQIQOOWYTMLXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN3O3S/c1-2-23-13-6-5-11(22-17(24)14-7-8-16(20)26-14)10-15(13)27-18-12(19(23)25)4-3-9-21-18/h3-10H,2H2,1H3,(H,22,24).
What are the key properties of 5-bromo-N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)furan-2-carboxamide?
5-bromo-N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)furan-2-carboxamide has a molecular weight of 444.31 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)furan-2-carboxamide is sourced from PubChem (CID 53182593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).