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

C20H17N3O2S2 — CID 53182630

IUPACN-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)-5-methylthiophene-2-carboxamide
SMILESCCN1C(=O)c2cccnc2Sc2cc(NC(=O)c3ccc(C)s3)ccc21
InChIInChI=1S/C20H17N3O2S2/c1-3-23-15-8-7-13(22-18(24)16-9-6-12(2)26-16)11-17(15)27-19-14(20(23)25)5-4-10-21-19/h4-11H,3H2,1-2H3,(H,22,24)
InChIKeyHNZKCWJNTXFZOJ-UHFFFAOYSA-N
MW395.51 g/mol
LogP4.84
Rot. Bonds3

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

N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)-5-methylthiophene-2-carboxamide (PubChem CID 53182630) has the molecular formula C20H17N3O2S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)-5-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)-5-methylthiophene-2-carboxamide
PubChem CID53182630
Molecular FormulaC20H17N3O2S2
Molecular Weight395.51 g/mol
Exact Mass395.08
IUPAC NameN-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)-5-methylthiophene-2-carboxamide
SMILESCCN1C(=O)c2cccnc2Sc2cc(NC(=O)c3ccc(C)s3)ccc21
InChIInChI=1S/C20H17N3O2S2/c1-3-23-15-8-7-13(22-18(24)16-9-6-12(2)26-16)11-17(15)27-19-14(20(23)25)5-4-10-21-19/h4-11H,3H2,1-2H3,(H,22,24)
InChIKeyHNZKCWJNTXFZOJ-UHFFFAOYSA-N
XLogP4.84
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)furan-2-carboxamide
CID 53182593
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
5-chloro-N-(5-oxo-6-propan-2-ylpyrido[2,3-b][1,5]benzothiazepin-9-yl)thiophene-2-carboxamide
CID 53182689
N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)thiophene-2-carboxamide
CID 53182517
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
N-(4-methylphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide
CID 46341034
N-(3-methylphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide
CID 20887841
N-(1,3-benzodioxol-5-yl)-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide
CID 46341106
6-methyl-N-(4-methylphenyl)-5-oxopyrido[2,3-b][1,5]benzothiazepine-9-carboxamide
CID 53173341
3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 46341100

Frequently Asked Questions

What is the IUPAC name of N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)-5-methylthiophene-2-carboxamide?
The IUPAC name of N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)-5-methylthiophene-2-carboxamide (CID 53182630) is N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)-5-methylthiophene-2-carboxamide.
What is the SMILES notation for N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)-5-methylthiophene-2-carboxamide?
The canonical SMILES for N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)-5-methylthiophene-2-carboxamide is CCN1C(=O)c2cccnc2Sc2cc(NC(=O)c3ccc(C)s3)ccc21.
What is the InChIKey of N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)-5-methylthiophene-2-carboxamide?
The InChIKey is HNZKCWJNTXFZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2S2/c1-3-23-15-8-7-13(22-18(24)16-9-6-12(2)26-16)11-17(15)27-19-14(20(23)25)5-4-10-21-19/h4-11H,3H2,1-2H3,(H,22,24).
What are the key properties of N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)-5-methylthiophene-2-carboxamide?
N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)-5-methylthiophene-2-carboxamide has a molecular weight of 395.51 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 53182630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).