5-methyl-6-oxo-N-(thiophen-2-ylmethyl)benzo[b][1,4]benzoxazepine-3-carboxamide

C20H16N2O3S — CID 53132936

IUPAC5-methyl-6-oxo-N-(thiophen-2-ylmethyl)benzo[b][1,4]benzoxazepine-3-carboxamide
SMILESCN1C(=O)c2ccccc2Oc2ccc(C(=O)NCc3cccs3)cc21
InChIInChI=1S/C20H16N2O3S/c1-22-16-11-13(19(23)21-12-14-5-4-10-26-14)8-9-18(16)25-17-7-3-2-6-15(17)20(22)24/h2-11H,12H2,1H3,(H,21,23)
InChIKeyKJPOWJPLLAUYSH-UHFFFAOYSA-N
MW364.43 g/mol
LogP4.06
Rot. Bonds3

About 5-methyl-6-oxo-N-(thiophen-2-ylmethyl)benzo[b][1,4]benzoxazepine-3-carboxamide

5-methyl-6-oxo-N-(thiophen-2-ylmethyl)benzo[b][1,4]benzoxazepine-3-carboxamide (PubChem CID 53132936) has the molecular formula C20H16N2O3S and a molecular weight of 364.43 g/mol. Its IUPAC name is 5-methyl-6-oxo-N-(thiophen-2-ylmethyl)benzo[b][1,4]benzoxazepine-3-carboxamide.

Molecular Properties

Compound Name5-methyl-6-oxo-N-(thiophen-2-ylmethyl)benzo[b][1,4]benzoxazepine-3-carboxamide
PubChem CID53132936
Molecular FormulaC20H16N2O3S
Molecular Weight364.43 g/mol
Exact Mass364.09
IUPAC Name5-methyl-6-oxo-N-(thiophen-2-ylmethyl)benzo[b][1,4]benzoxazepine-3-carboxamide
SMILESCN1C(=O)c2ccccc2Oc2ccc(C(=O)NCc3cccs3)cc21
InChIInChI=1S/C20H16N2O3S/c1-22-16-11-13(19(23)21-12-14-5-4-10-26-14)8-9-18(16)25-17-7-3-2-6-15(17)20(22)24/h2-11H,12H2,1H3,(H,21,23)
InChIKeyKJPOWJPLLAUYSH-UHFFFAOYSA-N
XLogP4.06
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2Z)-2-[(2-chlorophenyl)methylidene]-4-methyl-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide
CID 46250478
4-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-3-yl)benzamide
CID 46394437
3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-N-(thiophen-2-ylmethyl)-1H-quinazoline-7-carboxamide
CID 4609877
3,4-diamino-N-(thiophen-2-ylmethyl)benzamide
CID 67362450
5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-(thiophen-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20860894
4-ethyl-3-oxo-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide
CID 4671133
3-bromo-4-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 79460548
2-methyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 44782557
N-(furan-2-ylmethyl)-5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 4668742
5-methyl-N-[(4-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 144786176
N-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)methyl]-2-thiophen-2-ylacetamide
CID 110783721
2-(furan-2-ylmethyl)-1,3-dioxo-N-(thiophen-2-ylmethyl)isoindole-5-carboxamide
CID 31302519

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-oxo-N-(thiophen-2-ylmethyl)benzo[b][1,4]benzoxazepine-3-carboxamide?
The IUPAC name of 5-methyl-6-oxo-N-(thiophen-2-ylmethyl)benzo[b][1,4]benzoxazepine-3-carboxamide (CID 53132936) is 5-methyl-6-oxo-N-(thiophen-2-ylmethyl)benzo[b][1,4]benzoxazepine-3-carboxamide.
What is the SMILES notation for 5-methyl-6-oxo-N-(thiophen-2-ylmethyl)benzo[b][1,4]benzoxazepine-3-carboxamide?
The canonical SMILES for 5-methyl-6-oxo-N-(thiophen-2-ylmethyl)benzo[b][1,4]benzoxazepine-3-carboxamide is CN1C(=O)c2ccccc2Oc2ccc(C(=O)NCc3cccs3)cc21.
What is the InChIKey of 5-methyl-6-oxo-N-(thiophen-2-ylmethyl)benzo[b][1,4]benzoxazepine-3-carboxamide?
The InChIKey is KJPOWJPLLAUYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3S/c1-22-16-11-13(19(23)21-12-14-5-4-10-26-14)8-9-18(16)25-17-7-3-2-6-15(17)20(22)24/h2-11H,12H2,1H3,(H,21,23).
What are the key properties of 5-methyl-6-oxo-N-(thiophen-2-ylmethyl)benzo[b][1,4]benzoxazepine-3-carboxamide?
5-methyl-6-oxo-N-(thiophen-2-ylmethyl)benzo[b][1,4]benzoxazepine-3-carboxamide has a molecular weight of 364.43 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-oxo-N-(thiophen-2-ylmethyl)benzo[b][1,4]benzoxazepine-3-carboxamide is sourced from PubChem (CID 53132936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).