methyl 2-[[2-hydroxyethyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]carbamothioyl]amino]benzoate

C23H23N3O6S — CID 1146368

About methyl 2-[[2-hydroxyethyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]carbamothioyl]amino]benzoate

methyl 2-[[2-hydroxyethyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]carbamothioyl]amino]benzoate (PubChem CID 1146368) has the molecular formula C23H23N3O6S and a molecular weight of 469.52 g/mol. Its IUPAC name is methyl 2-[[2-hydroxyethyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]carbamothioyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[2-hydroxyethyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]carbamothioyl]amino]benzoate
• PubChem CID: 1146368
• Molecular Formula: C23H23N3O6S
• Molecular Weight: 469.52 g/mol
• Exact Mass: 469.13
• IUPAC Name: methyl 2-[[2-hydroxyethyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]carbamothioyl]amino]benzoate
• SMILES: COC(=O)c1ccccc1NC(=S)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3
• InChI: InChI=1S/C23H23N3O6S/c1-30-22(29)16-4-2-3-5-17(16)25-23(33)26(6-7-27)13-15-10-14-11-19-20(32-9-8-31-19)12-18(14)24-21(15)28/h2-5,10-12,27H,6-9,13H2,1H3,(H,24,28)(H,25,33)
• InChIKey: OAYYUHAPLILDBO-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 113.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.52
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-hydroxyethyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]carbamothioyl]amino]benzoate?

The IUPAC name of methyl 2-[[2-hydroxyethyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]carbamothioyl]amino]benzoate (CID 1146368) is methyl 2-[[2-hydroxyethyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]carbamothioyl]amino]benzoate.

What is the SMILES notation for methyl 2-[[2-hydroxyethyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]carbamothioyl]amino]benzoate?

The canonical SMILES for methyl 2-[[2-hydroxyethyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]carbamothioyl]amino]benzoate is COC(=O)c1ccccc1NC(=S)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3.

What is the InChIKey of methyl 2-[[2-hydroxyethyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]carbamothioyl]amino]benzoate?

The InChIKey is OAYYUHAPLILDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O6S/c1-30-22(29)16-4-2-3-5-17(16)25-23(33)26(6-7-27)13-15-10-14-11-19-20(32-9-8-31-19)12-18(14)24-21(15)28/h2-5,10-12,27H,6-9,13H2,1H3,(H,24,28)(H,25,33).

What are the key properties of methyl 2-[[2-hydroxyethyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]carbamothioyl]amino]benzoate?

methyl 2-[[2-hydroxyethyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]carbamothioyl]amino]benzoate has a molecular weight of 469.52 g/mol, XLogP of 2.28, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-hydroxyethyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]carbamothioyl]amino]benzoate is sourced from PubChem (CID 1146368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).