1-[6-(3,7-dimethyl-1,1,9-trioxo-4H-pyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]-3-(5-methylthiophen-2-yl)sulfonylurea

C22H19N7O6S3 — CID 70956564

IUPAC1-[6-(3,7-dimethyl-1,1,9-trioxo-4H-pyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]-3-(5-methylthiophen-2-yl)sulfonylurea
SMILESCC1=NS(=O)(=O)c2cc3c(=O)n(-c4ccc(NC(=O)NS(=O)(=O)c5ccc(C)s5)cn4)c(C)nc3cc2N1
InChIInChI=1S/C22H19N7O6S3/c1-11-4-7-20(36-11)38(34,35)28-22(31)26-14-5-6-19(23-10-14)29-13(3)25-16-9-17-18(8-15(16)21(29)30)37(32,33)27-12(2)24-17/h4-10H,1-3H3,(H,24,27)(H2,26,28,31)
InChIKeyRFKFNQQEIQCCHI-UHFFFAOYSA-N
MW573.64 g/mol
LogP2.50
Rot. Bonds4

About 1-[6-(3,7-dimethyl-1,1,9-trioxo-4H-pyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]-3-(5-methylthiophen-2-yl)sulfonylurea

1-[6-(3,7-dimethyl-1,1,9-trioxo-4H-pyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]-3-(5-methylthiophen-2-yl)sulfonylurea (PubChem CID 70956564) has the molecular formula C22H19N7O6S3 and a molecular weight of 573.64 g/mol. Its IUPAC name is 1-[6-(3,7-dimethyl-1,1,9-trioxo-4H-pyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]-3-(5-methylthiophen-2-yl)sulfonylurea.

Molecular Properties

Compound Name1-[6-(3,7-dimethyl-1,1,9-trioxo-4H-pyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]-3-(5-methylthiophen-2-yl)sulfonylurea
PubChem CID70956564
Molecular FormulaC22H19N7O6S3
Molecular Weight573.64 g/mol
Exact Mass573.06
IUPAC Name1-[6-(3,7-dimethyl-1,1,9-trioxo-4H-pyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]-3-(5-methylthiophen-2-yl)sulfonylurea
SMILESCC1=NS(=O)(=O)c2cc3c(=O)n(-c4ccc(NC(=O)NS(=O)(=O)c5ccc(C)s5)cn4)c(C)nc3cc2N1
InChIInChI=1S/C22H19N7O6S3/c1-11-4-7-20(36-11)38(34,35)28-22(31)26-14-5-6-19(23-10-14)29-13(3)25-16-9-17-18(8-15(16)21(29)30)37(32,33)27-12(2)24-17/h4-10H,1-3H3,(H,24,27)(H2,26,28,31)
InChIKeyRFKFNQQEIQCCHI-UHFFFAOYSA-N
XLogP2.50
TPSA181.58 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.64
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1-[6-(3,7-dimethyl-1,1,9-trioxo-4H-pyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]-3-(5-methylthiophen-2-yl)sulfonylurea with MolForge

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Launch Full Analysis

Related Compounds

8-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-3,7-dimethyl-1,1-dioxo-4H-pyrimido[4,5-g][1,2,4]benzothiadiazin-9-one
CID 159306936
1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-[2-(dimethylamino)ethylamino]-2-methyl-4-oxoquinazolin-3-yl]-3-pyridinyl]urea
CID 20799977
1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(2-cyclohexylethylamino)-2-methyl-4-oxoquinazolin-3-yl]-3-pyridinyl]urea
CID 59484570
1-[4-[7-(ethylamino)-2-methyl-4-oxoquinazolin-3-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea
CID 67966534
1-[4-[7-(ethylamino)-2-methyl-4-oxoquinazolin-3-yl]phenyl]-3-(5-methylthiophen-2-yl)sulfonylurea
CID 67966337
1-(5-methylthiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea
CID 70956608
1-[6-[6-chloro-7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(cyclopropylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[2,4-dioxo-7-(2,2,2-trifluoroethylamino)-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[7-(N'-methylcarbamimidoyl)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]urea
CID 159398737
1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[1-hydroxy-6-(methylamino)-3-oxoisoquinolin-2-yl]-3-pyridinyl]urea
CID 90977142
1-(5-methylthiophen-2-yl)sulfonyl-3-[6-[7-(2-morpholin-4-ylethylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-pyridinyl]urea
CID 71072424
1-[6-(7-chloro-2-methyl-4-oxoquinazolin-3-yl)-3-pyridinyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[5-fluoro-6-(6-fluoro-2-methyl-4-oxoquinazolin-3-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(7-methoxy-2-methyl-4-oxoquinazolin-3-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[2-methyl-7-(methylamino)-4-oxoquinazolin-3-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-4-oxoquinazolin-3-yl)-3-pyridinyl]urea
CID 158787346
1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(6-methylsulfonyl-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridinyl]urea
CID 67966406
6-bromo-3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-2-methyl-7-(methylamino)quinazolin-4-one;6-chloro-3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-2-methyl-7-(methylamino)quinazolin-4-one;8-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-3,7-dimethyl-1,1-dioxo-4H-pyrimido[4,5-g][1,2,4]benzothiadiazin-9-one;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-N',2-dimethyl-4-oxoquinazoline-7-carboximidamide;3-[5-[3-(5-chlorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-7-(ethylamino)-2-methylquinazolin-4-one
CID 162193418

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3,7-dimethyl-1,1,9-trioxo-4H-pyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]-3-(5-methylthiophen-2-yl)sulfonylurea?
The IUPAC name of 1-[6-(3,7-dimethyl-1,1,9-trioxo-4H-pyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]-3-(5-methylthiophen-2-yl)sulfonylurea (CID 70956564) is 1-[6-(3,7-dimethyl-1,1,9-trioxo-4H-pyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]-3-(5-methylthiophen-2-yl)sulfonylurea.
What is the SMILES notation for 1-[6-(3,7-dimethyl-1,1,9-trioxo-4H-pyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]-3-(5-methylthiophen-2-yl)sulfonylurea?
The canonical SMILES for 1-[6-(3,7-dimethyl-1,1,9-trioxo-4H-pyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]-3-(5-methylthiophen-2-yl)sulfonylurea is CC1=NS(=O)(=O)c2cc3c(=O)n(-c4ccc(NC(=O)NS(=O)(=O)c5ccc(C)s5)cn4)c(C)nc3cc2N1.
What is the InChIKey of 1-[6-(3,7-dimethyl-1,1,9-trioxo-4H-pyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]-3-(5-methylthiophen-2-yl)sulfonylurea?
The InChIKey is RFKFNQQEIQCCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O6S3/c1-11-4-7-20(36-11)38(34,35)28-22(31)26-14-5-6-19(23-10-14)29-13(3)25-16-9-17-18(8-15(16)21(29)30)37(32,33)27-12(2)24-17/h4-10H,1-3H3,(H,24,27)(H2,26,28,31).
What are the key properties of 1-[6-(3,7-dimethyl-1,1,9-trioxo-4H-pyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]-3-(5-methylthiophen-2-yl)sulfonylurea?
1-[6-(3,7-dimethyl-1,1,9-trioxo-4H-pyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]-3-(5-methylthiophen-2-yl)sulfonylurea has a molecular weight of 573.64 g/mol, XLogP of 2.50, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3,7-dimethyl-1,1,9-trioxo-4H-pyrimido[4,5-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]-3-(5-methylthiophen-2-yl)sulfonylurea is sourced from PubChem (CID 70956564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).