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

C23H18ClN5O6S3 — CID 159306936

About 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

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 (PubChem CID 159306936) has the molecular formula C23H18ClN5O6S3 and a molecular weight of 592.08 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159306936
• Molecular Formula: C23H18ClN5O6S3
• Molecular Weight: 592.08 g/mol
• Exact Mass: 591.01
• IUPAC Name: 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
• SMILES: CC1=NS(=O)(=O)c2cc3c(=O)n(-c4ccc(CC(=O)CS(=O)(=O)c5ccc(Cl)s5)cn4)c(C)nc3cc2N1
• InChI: InChI=1S/C23H18ClN5O6S3/c1-12-26-18-9-17-16(8-19(18)38(34,35)28-12)23(31)29(13(2)27-17)21-5-3-14(10-25-21)7-15(30)11-37(32,33)22-6-4-20(24)36-22/h3-6,8-10H,7,11H2,1-2H3,(H,26,28)
• InChIKey: LHVUZVQWIXSCLR-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 157.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.08
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1=NS(=O)(=O)c2cc3c(=O)n(-c4ccc(CC(=O)CS(=O)(=O)c5ccc(Cl)s5)cn4)c(C)nc3cc2N1.

What is the InChIKey of 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?

The InChIKey is LHVUZVQWIXSCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5O6S3/c1-12-26-18-9-17-16(8-19(18)38(34,35)28-12)23(31)29(13(2)27-17)21-5-3-14(10-25-21)7-15(30)11-37(32,33)22-6-4-20(24)36-22/h3-6,8-10H,7,11H2,1-2H3,(H,26,28).

What are the key properties of 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?

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 has a molecular weight of 592.08 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159306936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).