6,11,11-trioxo-N-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

C26H19N3O5S — CID 126697142

IUPAC6,11,11-trioxo-N-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCc1ccc(-c2ccc(=O)[nH]c2)cc1)c1ccc2c(c1)NC(=O)c1ccccc1S2(=O)=O
InChIInChI=1S/C26H19N3O5S/c30-24-12-10-19(15-27-24)17-7-5-16(6-8-17)14-28-25(31)18-9-11-23-21(13-18)29-26(32)20-3-1-2-4-22(20)35(23,33)34/h1-13,15H,14H2,(H,27,30)(H,28,31)(H,29,32)
InChIKeyCMKRVEXODQSOHS-UHFFFAOYSA-N
MW485.52 g/mol
LogP3.37
Rot. Bonds4

About 6,11,11-trioxo-N-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

6,11,11-trioxo-N-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 126697142) has the molecular formula C26H19N3O5S and a molecular weight of 485.52 g/mol. Its IUPAC name is 6,11,11-trioxo-N-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name6,11,11-trioxo-N-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID126697142
Molecular FormulaC26H19N3O5S
Molecular Weight485.52 g/mol
Exact Mass485.10
IUPAC Name6,11,11-trioxo-N-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCc1ccc(-c2ccc(=O)[nH]c2)cc1)c1ccc2c(c1)NC(=O)c1ccccc1S2(=O)=O
InChIInChI=1S/C26H19N3O5S/c30-24-12-10-19(15-27-24)17-7-5-16(6-8-17)14-28-25(31)18-9-11-23-21(13-18)29-26(32)20-3-1-2-4-22(20)35(23,33)34/h1-13,15H,14H2,(H,27,30)(H,28,31)(H,29,32)
InChIKeyCMKRVEXODQSOHS-UHFFFAOYSA-N
XLogP3.37
TPSA125.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6,11,11-trioxo-N-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[[4-(4-fluorophenyl)phenyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 140910741
N-[(4-fluorophenyl)methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 123598148
N-[[3-[3-(hydroxymethyl)phenyl]sulfanylphenyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 140910700
N-[[2-(4-aminophenyl)-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 126719448
N-[[2-(2-fluoro-4-hydroxyphenyl)pyrimidin-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 139436453
N-[[2-[4-(tert-butylcarbamoyl)phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 139394178
N-[[2-[4-[2-(chloroamino)ethylcarbamoyl]phenyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 126719590
N-[[2-[6-(dimethylamino)-3-pyridinyl]-1,3-thiazol-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 139394273
6,11,11-trioxo-N-[[5-(trifluoromethyl)thiophen-2-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 161157026
N-[[3-(4-methoxyphenyl)sulfanylphenyl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 126716873
6,11,11-trioxo-N-[[2-(4-pyrazol-1-ylphenyl)-1,3-thiazol-5-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 126719439
lithium;methyl 4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoate;4-[5-[[(6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]methyl]-1,3-thiazol-2-yl]benzoic acid;hydroxide
CID 159108732

Frequently Asked Questions

What is the IUPAC name of 6,11,11-trioxo-N-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 6,11,11-trioxo-N-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 126697142) is 6,11,11-trioxo-N-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 6,11,11-trioxo-N-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 6,11,11-trioxo-N-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NCc1ccc(-c2ccc(=O)[nH]c2)cc1)c1ccc2c(c1)NC(=O)c1ccccc1S2(=O)=O.
What is the InChIKey of 6,11,11-trioxo-N-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is CMKRVEXODQSOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O5S/c30-24-12-10-19(15-27-24)17-7-5-16(6-8-17)14-28-25(31)18-9-11-23-21(13-18)29-26(32)20-3-1-2-4-22(20)35(23,33)34/h1-13,15H,14H2,(H,27,30)(H,28,31)(H,29,32).
What are the key properties of 6,11,11-trioxo-N-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
6,11,11-trioxo-N-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 485.52 g/mol, XLogP of 3.37, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,11,11-trioxo-N-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 126697142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).