6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(thiophen-3-ylmethylamino)thieno[3,2-b]pyridine-5,7-dione

C19H14N4O4S3 — CID 10479292

IUPAC6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(thiophen-3-ylmethylamino)thieno[3,2-b]pyridine-5,7-dione
SMILESO=C1c2sccc2N(NCc2ccsc2)C(=O)C1C1=NS(=O)(=O)c2ccccc2N1
InChIInChI=1S/C19H14N4O4S3/c24-16-15(18-21-12-3-1-2-4-14(12)30(26,27)22-18)19(25)23(13-6-8-29-17(13)16)20-9-11-5-7-28-10-11/h1-8,10,15,20H,9H2,(H,21,22)
InChIKeyDNUFODVRHPSKSE-UHFFFAOYSA-N
MW458.55 g/mol
LogP2.87
Rot. Bonds4

About 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(thiophen-3-ylmethylamino)thieno[3,2-b]pyridine-5,7-dione

6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(thiophen-3-ylmethylamino)thieno[3,2-b]pyridine-5,7-dione (PubChem CID 10479292) has the molecular formula C19H14N4O4S3 and a molecular weight of 458.55 g/mol. Its IUPAC name is 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(thiophen-3-ylmethylamino)thieno[3,2-b]pyridine-5,7-dione.

Molecular Properties

Compound Name6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(thiophen-3-ylmethylamino)thieno[3,2-b]pyridine-5,7-dione
PubChem CID10479292
Molecular FormulaC19H14N4O4S3
Molecular Weight458.55 g/mol
Exact Mass458.02
IUPAC Name6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(thiophen-3-ylmethylamino)thieno[3,2-b]pyridine-5,7-dione
SMILESO=C1c2sccc2N(NCc2ccsc2)C(=O)C1C1=NS(=O)(=O)c2ccccc2N1
InChIInChI=1S/C19H14N4O4S3/c24-16-15(18-21-12-3-1-2-4-14(12)30(26,27)22-18)19(25)23(13-6-8-29-17(13)16)20-9-11-5-7-28-10-11/h1-8,10,15,20H,9H2,(H,21,22)
InChIKeyDNUFODVRHPSKSE-UHFFFAOYSA-N
XLogP2.87
TPSA107.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(thiophen-3-ylmethylamino)thieno[3,2-b]pyridine-5,7-dione with MolForge

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Related Compounds

4-[(3-bromophenyl)methylamino]-6-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)thieno[3,2-b]pyridine-5,7-dione
CID 10075709
1-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)quinoline-2,4-dione
CID 10254911
(5S)-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-5-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,4-dione
CID 10004872
(5S)-1-benzyl-5-butan-2-yl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)pyrrolidine-2,4-dione
CID 10048053
(5S)-5-benzyl-3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,4-dione
CID 10389522
(5S)-5-cyclohexyl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)pyrrolidine-2,4-dione
CID 11743485
2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-dipropylnaphthalene-1,3-dione
CID 11154481
(5S)-5-butan-2-yl-3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-(thiadiazol-4-ylmethyl)pyrrolidine-2,4-dione
CID 10025872
N-[3-[(1R,2S,7R,8S)-4,6-dioxo-3-(thiophen-3-ylmethyl)-3-azatricyclo[6.2.1.02,7]undecan-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 90794313
2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4,4-bis(3-methylbutyl)naphthalene-1,3-dione
CID 11260176
2-[[5-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-(3-methylbutyl)-2,4,6-trioxo-1,3-diazinan-1-yl]methyl]benzonitrile
CID 10141373
3-(2-bicyclo[2.2.1]hept-5-enyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 23275163

Frequently Asked Questions

What is the IUPAC name of 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(thiophen-3-ylmethylamino)thieno[3,2-b]pyridine-5,7-dione?
The IUPAC name of 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(thiophen-3-ylmethylamino)thieno[3,2-b]pyridine-5,7-dione (CID 10479292) is 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(thiophen-3-ylmethylamino)thieno[3,2-b]pyridine-5,7-dione.
What is the SMILES notation for 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(thiophen-3-ylmethylamino)thieno[3,2-b]pyridine-5,7-dione?
The canonical SMILES for 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(thiophen-3-ylmethylamino)thieno[3,2-b]pyridine-5,7-dione is O=C1c2sccc2N(NCc2ccsc2)C(=O)C1C1=NS(=O)(=O)c2ccccc2N1.
What is the InChIKey of 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(thiophen-3-ylmethylamino)thieno[3,2-b]pyridine-5,7-dione?
The InChIKey is DNUFODVRHPSKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O4S3/c24-16-15(18-21-12-3-1-2-4-14(12)30(26,27)22-18)19(25)23(13-6-8-29-17(13)16)20-9-11-5-7-28-10-11/h1-8,10,15,20H,9H2,(H,21,22).
What are the key properties of 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(thiophen-3-ylmethylamino)thieno[3,2-b]pyridine-5,7-dione?
6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(thiophen-3-ylmethylamino)thieno[3,2-b]pyridine-5,7-dione has a molecular weight of 458.55 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(thiophen-3-ylmethylamino)thieno[3,2-b]pyridine-5,7-dione is sourced from PubChem (CID 10479292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).