3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-7-[propyl(sulfinato)amino]-4H-1λ6,2,4-benzothiadiazine

C23H26N5O6S2- — CID 174487552

About 3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-7-[propyl(sulfinato)amino]-4H-1λ6,2,4-benzothiadiazine

3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-7-[propyl(sulfinato)amino]-4H-1λ6,2,4-benzothiadiazine (PubChem CID 174487552) has the molecular formula C23H26N5O6S2- and a molecular weight of 532.62 g/mol. Its IUPAC name is 3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-7-[propyl(sulfinato)amino]-4H-1λ6,2,4-benzothiadiazine.

Molecular Properties

• Compound Name: 3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-7-[propyl(sulfinato)amino]-4H-1λ6,2,4-benzothiadiazine
• PubChem CID: 174487552
• Molecular Formula: C23H26N5O6S2-
• Molecular Weight: 532.62 g/mol
• Exact Mass: 532.13
• IUPAC Name: 3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-7-[propyl(sulfinato)amino]-4H-1λ6,2,4-benzothiadiazine
• SMILES: CCCN(c1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3cccnc3n(CCC(C)C)c1=O)N2)S(=O)[O-]
• InChI: InChI=1S/C23H27N5O6S2/c1-4-11-28(35(31)32)15-7-8-17-18(13-15)36(33,34)26-21(25-17)19-20(29)16-6-5-10-24-22(16)27(23(19)30)12-9-14(2)3/h5-8,10,13-14,29H,4,9,11-12H2,1-3H3,(H,25,26)(H,31,32)/p-1
• InChIKey: GTHFUTSTBUQRMY-UHFFFAOYSA-M
• XLogP: 2.72
• TPSA: 157.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.62
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-7-[propyl(sulfinato)amino]-4H-1λ6,2,4-benzothiadiazine?

The IUPAC name of 3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-7-[propyl(sulfinato)amino]-4H-1λ6,2,4-benzothiadiazine (CID 174487552) is 3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-7-[propyl(sulfinato)amino]-4H-1λ6,2,4-benzothiadiazine.

What is the SMILES notation for 3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-7-[propyl(sulfinato)amino]-4H-1λ6,2,4-benzothiadiazine?

The canonical SMILES for 3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-7-[propyl(sulfinato)amino]-4H-1λ6,2,4-benzothiadiazine is CCCN(c1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3cccnc3n(CCC(C)C)c1=O)N2)S(=O)[O-].

What is the InChIKey of 3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-7-[propyl(sulfinato)amino]-4H-1λ6,2,4-benzothiadiazine?

The InChIKey is GTHFUTSTBUQRMY-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H27N5O6S2/c1-4-11-28(35(31)32)15-7-8-17-18(13-15)36(33,34)26-21(25-17)19-20(29)16-6-5-10-24-22(16)27(23(19)30)12-9-14(2)3/h5-8,10,13-14,29H,4,9,11-12H2,1-3H3,(H,25,26)(H,31,32)/p-1.

What are the key properties of 3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-7-[propyl(sulfinato)amino]-4H-1λ6,2,4-benzothiadiazine?

3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-7-[propyl(sulfinato)amino]-4H-1λ6,2,4-benzothiadiazine has a molecular weight of 532.62 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-7-[propyl(sulfinato)amino]-4H-1λ6,2,4-benzothiadiazine is sourced from PubChem (CID 174487552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).