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

C20H21N3O5S2 — CID 10173700

IUPAC6-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(3-methylbutyl)thieno[3,2-b]pyridine-5,7-dione
SMILESCOc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)c3sccc3N(CCC(C)C)C1=O)N2
InChIInChI=1S/C20H21N3O5S2/c1-11(2)6-8-23-14-7-9-29-18(14)17(24)16(20(23)25)19-21-13-5-4-12(28-3)10-15(13)30(26,27)22-19/h4-5,7,9-11,16H,6,8H2,1-3H3,(H,21,22)
InChIKeyMVISWJDAUUACSQ-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.16
Rot. Bonds5

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

6-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(3-methylbutyl)thieno[3,2-b]pyridine-5,7-dione (PubChem CID 10173700) has the molecular formula C20H21N3O5S2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 6-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(3-methylbutyl)thieno[3,2-b]pyridine-5,7-dione.

Molecular Properties

Compound Name6-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(3-methylbutyl)thieno[3,2-b]pyridine-5,7-dione
PubChem CID10173700
Molecular FormulaC20H21N3O5S2
Molecular Weight447.54 g/mol
Exact Mass447.09
IUPAC Name6-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(3-methylbutyl)thieno[3,2-b]pyridine-5,7-dione
SMILESCOc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)c3sccc3N(CCC(C)C)C1=O)N2
InChIInChI=1S/C20H21N3O5S2/c1-11(2)6-8-23-14-7-9-29-18(14)17(24)16(20(23)25)19-21-13-5-4-12(28-3)10-15(13)30(26,27)22-19/h4-5,7,9-11,16H,6,8H2,1-3H3,(H,21,22)
InChIKeyMVISWJDAUUACSQ-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'}

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

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Frequently Asked Questions

What is the IUPAC name of 6-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(3-methylbutyl)thieno[3,2-b]pyridine-5,7-dione?
The IUPAC name of 6-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(3-methylbutyl)thieno[3,2-b]pyridine-5,7-dione (CID 10173700) is 6-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(3-methylbutyl)thieno[3,2-b]pyridine-5,7-dione.
What is the SMILES notation for 6-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(3-methylbutyl)thieno[3,2-b]pyridine-5,7-dione?
The canonical SMILES for 6-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(3-methylbutyl)thieno[3,2-b]pyridine-5,7-dione is COc1ccc2c(c1)S(=O)(=O)N=C(C1C(=O)c3sccc3N(CCC(C)C)C1=O)N2.
What is the InChIKey of 6-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(3-methylbutyl)thieno[3,2-b]pyridine-5,7-dione?
The InChIKey is MVISWJDAUUACSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S2/c1-11(2)6-8-23-14-7-9-29-18(14)17(24)16(20(23)25)19-21-13-5-4-12(28-3)10-15(13)30(26,27)22-19/h4-5,7,9-11,16H,6,8H2,1-3H3,(H,21,22).
What are the key properties of 6-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(3-methylbutyl)thieno[3,2-b]pyridine-5,7-dione?
6-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(3-methylbutyl)thieno[3,2-b]pyridine-5,7-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 6-(7-methoxy-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-4-(3-methylbutyl)thieno[3,2-b]pyridine-5,7-dione is sourced from PubChem (CID 10173700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).