5-(7-methoxy-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-7-(3-methylbutyl)thieno[2,3-b]pyridine-4,6-dione

C20H21N3O5S2 — CID 10310447

IUPAC5-(7-methoxy-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-7-(3-methylbutyl)thieno[2,3-b]pyridine-4,6-dione
SMILESCOc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)c3ccsc3N(CCC(C)C)C1=O)N2
InChIInChI=1S/C20H21N3O5S2/c1-11(2)6-8-23-19(25)16(17(24)13-7-9-29-20(13)23)18-21-14-5-4-12(28-3)10-15(14)30(26,27)22-18/h4-5,7,9-11,16H,6,8H2,1-3H3,(H,21,22)
InChIKeyOCBCDLVOSSFBBW-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.16
Rot. Bonds5

About 5-(7-methoxy-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-7-(3-methylbutyl)thieno[2,3-b]pyridine-4,6-dione

5-(7-methoxy-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-7-(3-methylbutyl)thieno[2,3-b]pyridine-4,6-dione (PubChem CID 10310447) has the molecular formula C20H21N3O5S2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 5-(7-methoxy-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-7-(3-methylbutyl)thieno[2,3-b]pyridine-4,6-dione.

Molecular Properties

Compound Name5-(7-methoxy-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-7-(3-methylbutyl)thieno[2,3-b]pyridine-4,6-dione
PubChem CID10310447
Molecular FormulaC20H21N3O5S2
Molecular Weight447.54 g/mol
Exact Mass447.09
IUPAC Name5-(7-methoxy-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-7-(3-methylbutyl)thieno[2,3-b]pyridine-4,6-dione
SMILESCOc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)c3ccsc3N(CCC(C)C)C1=O)N2
InChIInChI=1S/C20H21N3O5S2/c1-11(2)6-8-23-19(25)16(17(24)13-7-9-29-20(13)23)18-21-14-5-4-12(28-3)10-15(14)30(26,27)22-18/h4-5,7,9-11,16H,6,8H2,1-3H3,(H,21,22)
InChIKeyOCBCDLVOSSFBBW-UHFFFAOYSA-N
XLogP3.16
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(7-methoxy-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-7-(3-methylbutyl)thieno[2,3-b]pyridine-4,6-dione?
The IUPAC name of 5-(7-methoxy-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-7-(3-methylbutyl)thieno[2,3-b]pyridine-4,6-dione (CID 10310447) is 5-(7-methoxy-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-7-(3-methylbutyl)thieno[2,3-b]pyridine-4,6-dione.
What is the SMILES notation for 5-(7-methoxy-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-7-(3-methylbutyl)thieno[2,3-b]pyridine-4,6-dione?
The canonical SMILES for 5-(7-methoxy-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-7-(3-methylbutyl)thieno[2,3-b]pyridine-4,6-dione is COc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)c3ccsc3N(CCC(C)C)C1=O)N2.
What is the InChIKey of 5-(7-methoxy-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-7-(3-methylbutyl)thieno[2,3-b]pyridine-4,6-dione?
The InChIKey is OCBCDLVOSSFBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S2/c1-11(2)6-8-23-19(25)16(17(24)13-7-9-29-20(13)23)18-21-14-5-4-12(28-3)10-15(14)30(26,27)22-18/h4-5,7,9-11,16H,6,8H2,1-3H3,(H,21,22).
What are the key properties of 5-(7-methoxy-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-7-(3-methylbutyl)thieno[2,3-b]pyridine-4,6-dione?
5-(7-methoxy-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-7-(3-methylbutyl)thieno[2,3-b]pyridine-4,6-dione has a molecular weight of 447.54 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-methoxy-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-7-(3-methylbutyl)thieno[2,3-b]pyridine-4,6-dione is sourced from PubChem (CID 10310447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).