3-oxo-4-prop-2-enyl-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide

C17H16N2O2S2 — CID 4105488

IUPAC3-oxo-4-prop-2-enyl-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide
SMILESC=CCN1C(=O)CSc2ccc(C(=O)NCc3cccs3)cc21
InChIInChI=1S/C17H16N2O2S2/c1-2-7-19-14-9-12(5-6-15(14)23-11-16(19)20)17(21)18-10-13-4-3-8-22-13/h2-6,8-9H,1,7,10-11H2,(H,18,21)
InChIKeyROQFKCUBXGUCIE-UHFFFAOYSA-N
MW344.46 g/mol
LogP3.30
Rot. Bonds5

About 3-oxo-4-prop-2-enyl-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide

3-oxo-4-prop-2-enyl-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide (PubChem CID 4105488) has the molecular formula C17H16N2O2S2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 3-oxo-4-prop-2-enyl-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name3-oxo-4-prop-2-enyl-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide
PubChem CID4105488
Molecular FormulaC17H16N2O2S2
Molecular Weight344.46 g/mol
Exact Mass344.07
IUPAC Name3-oxo-4-prop-2-enyl-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide
SMILESC=CCN1C(=O)CSc2ccc(C(=O)NCc3cccs3)cc21
InChIInChI=1S/C17H16N2O2S2/c1-2-7-19-14-9-12(5-6-15(14)23-11-16(19)20)17(21)18-10-13-4-3-8-22-13/h2-6,8-9H,1,7,10-11H2,(H,18,21)
InChIKeyROQFKCUBXGUCIE-UHFFFAOYSA-N
XLogP3.30
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ML321
CID 57377246
Apadoline
CID 179334
DHOD Inhibitor, 4
CID 44481107
N-[3-[[2-[(dimethylamino)methyl]phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 8197605
N-[3-[[2-(diethylaminomethyl)phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 9074003
N-cyclopentyl-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine-6-carboxamide
CID 25195469
N-[3-[[2-[(dipropylamino)methyl]phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 151826414
(R,Z)-N-((1-ethylpyrrolidin-2-yl)methyl)-2-(2-fluorobenzylidene)-3-oxo-3,4-dihydro-2H-benzo[b][1,4]thiazine-6-carboxamide
CID 53362052
2-(dimethylamino)-N-(1-oxo-2H-isoquinolin-7-yl)-2-thiophen-3-ylacetamide
CID 162645243
N-[4-(piperidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 761867
N-[2-(piperidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 827614
N-[4-(4-methylpiperidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 885311

Frequently Asked Questions

What is the IUPAC name of 3-oxo-4-prop-2-enyl-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 3-oxo-4-prop-2-enyl-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide (CID 4105488) is 3-oxo-4-prop-2-enyl-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 3-oxo-4-prop-2-enyl-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 3-oxo-4-prop-2-enyl-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide is C=CCN1C(=O)CSc2ccc(C(=O)NCc3cccs3)cc21.
What is the InChIKey of 3-oxo-4-prop-2-enyl-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide?
The InChIKey is ROQFKCUBXGUCIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S2/c1-2-7-19-14-9-12(5-6-15(14)23-11-16(19)20)17(21)18-10-13-4-3-8-22-13/h2-6,8-9H,1,7,10-11H2,(H,18,21).
What are the key properties of 3-oxo-4-prop-2-enyl-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide?
3-oxo-4-prop-2-enyl-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide has a molecular weight of 344.46 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-4-prop-2-enyl-N-(thiophen-2-ylmethyl)-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 4105488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).