3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(thiophen-2-ylmethyl)propanamide

C18H20N2O4S3 — CID 20902947

IUPAC3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(thiophen-2-ylmethyl)propanamide
SMILESCCC1Sc2ccc(S(=O)(=O)CCC(=O)NCc3cccs3)cc2NC1=O
InChIInChI=1S/C18H20N2O4S3/c1-2-15-18(22)20-14-10-13(5-6-16(14)26-15)27(23,24)9-7-17(21)19-11-12-4-3-8-25-12/h3-6,8,10,15H,2,7,9,11H2,1H3,(H,19,21)(H,20,22)
InChIKeyQXTBGKIEDGAGMO-UHFFFAOYSA-N
MW424.57 g/mol
LogP3.05
Rot. Bonds7

About 3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(thiophen-2-ylmethyl)propanamide

3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(thiophen-2-ylmethyl)propanamide (PubChem CID 20902947) has the molecular formula C18H20N2O4S3 and a molecular weight of 424.57 g/mol. Its IUPAC name is 3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(thiophen-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(thiophen-2-ylmethyl)propanamide
PubChem CID20902947
Molecular FormulaC18H20N2O4S3
Molecular Weight424.57 g/mol
Exact Mass424.06
IUPAC Name3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(thiophen-2-ylmethyl)propanamide
SMILESCCC1Sc2ccc(S(=O)(=O)CCC(=O)NCc3cccs3)cc2NC1=O
InChIInChI=1S/C18H20N2O4S3/c1-2-15-18(22)20-14-10-13(5-6-16(14)26-15)27(23,24)9-7-17(21)19-11-12-4-3-8-25-12/h3-6,8,10,15H,2,7,9,11H2,1H3,(H,19,21)(H,20,22)
InChIKeyQXTBGKIEDGAGMO-UHFFFAOYSA-N
XLogP3.05
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(thiophen-2-ylmethyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(thiophen-2-ylmethyl)propanamide?
The IUPAC name of 3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(thiophen-2-ylmethyl)propanamide (CID 20902947) is 3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(thiophen-2-ylmethyl)propanamide.
What is the SMILES notation for 3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(thiophen-2-ylmethyl)propanamide?
The canonical SMILES for 3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(thiophen-2-ylmethyl)propanamide is CCC1Sc2ccc(S(=O)(=O)CCC(=O)NCc3cccs3)cc2NC1=O.
What is the InChIKey of 3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(thiophen-2-ylmethyl)propanamide?
The InChIKey is QXTBGKIEDGAGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S3/c1-2-15-18(22)20-14-10-13(5-6-16(14)26-15)27(23,24)9-7-17(21)19-11-12-4-3-8-25-12/h3-6,8,10,15H,2,7,9,11H2,1H3,(H,19,21)(H,20,22).
What are the key properties of 3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(thiophen-2-ylmethyl)propanamide?
3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(thiophen-2-ylmethyl)propanamide has a molecular weight of 424.57 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]-N-(thiophen-2-ylmethyl)propanamide is sourced from PubChem (CID 20902947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).