prop-2-ynyl N-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoyl]carbamate

C24H24N6O8S2 — CID 135410967

About prop-2-ynyl N-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoyl]carbamate

prop-2-ynyl N-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoyl]carbamate (PubChem CID 135410967) has the molecular formula C24H24N6O8S2 and a molecular weight of 588.62 g/mol. Its IUPAC name is prop-2-ynyl N-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoyl]carbamate.

Molecular Properties

• Compound Name: prop-2-ynyl N-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoyl]carbamate
• PubChem CID: 135410967
• Molecular Formula: C24H24N6O8S2
• Molecular Weight: 588.62 g/mol
• Exact Mass: 588.11
• IUPAC Name: prop-2-ynyl N-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoyl]carbamate
• SMILES: C#CCOC(=O)NS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3cccnc3n(CCC(C)C)c1=O)N2
• InChI: InChI=1S/C24H24N6O8S2/c1-4-12-38-24(33)29-40(36,37)27-15-7-8-17-18(13-15)39(34,35)28-21(26-17)19-20(31)16-6-5-10-25-22(16)30(23(19)32)11-9-14(2)3/h1,5-8,10,13-14,27,31H,9,11-12H2,2-3H3,(H,26,28)(H,29,33)
• InChIKey: QYSCJAVTMFOPPW-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 198.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.62
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl N-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoyl]carbamate?

The IUPAC name of prop-2-ynyl N-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoyl]carbamate (CID 135410967) is prop-2-ynyl N-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoyl]carbamate.

What is the SMILES notation for prop-2-ynyl N-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoyl]carbamate?

The canonical SMILES for prop-2-ynyl N-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoyl]carbamate is C#CCOC(=O)NS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3cccnc3n(CCC(C)C)c1=O)N2.

What is the InChIKey of prop-2-ynyl N-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoyl]carbamate?

The InChIKey is QYSCJAVTMFOPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O8S2/c1-4-12-38-24(33)29-40(36,37)27-15-7-8-17-18(13-15)39(34,35)28-21(26-17)19-20(31)16-6-5-10-25-22(16)30(23(19)32)11-9-14(2)3/h1,5-8,10,13-14,27,31H,9,11-12H2,2-3H3,(H,26,28)(H,29,33).

What are the key properties of prop-2-ynyl N-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoyl]carbamate?

prop-2-ynyl N-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoyl]carbamate has a molecular weight of 588.62 g/mol, XLogP of 1.73, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-ynyl N-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]sulfamoyl]carbamate is sourced from PubChem (CID 135410967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).