6-[4-[9-[2-(1,3-dioxan-2-yl)ethoxy]-2,3-dihydro-1H-pyrano[2,3-c]quinolin-2-yl]cyclohexanecarbonyl]-4H-1,4-benzothiazin-3-one

C33H36N2O6S — CID 53246374

About 6-[4-[9-[2-(1,3-dioxan-2-yl)ethoxy]-2,3-dihydro-1H-pyrano[2,3-c]quinolin-2-yl]cyclohexanecarbonyl]-4H-1,4-benzothiazin-3-one

6-[4-[9-[2-(1,3-dioxan-2-yl)ethoxy]-2,3-dihydro-1H-pyrano[2,3-c]quinolin-2-yl]cyclohexanecarbonyl]-4H-1,4-benzothiazin-3-one (PubChem CID 53246374) has the molecular formula C33H36N2O6S and a molecular weight of 588.73 g/mol. Its IUPAC name is 6-[4-[9-[2-(1,3-dioxan-2-yl)ethoxy]-2,3-dihydro-1H-pyrano[2,3-c]quinolin-2-yl]cyclohexanecarbonyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

• Compound Name: 6-[4-[9-[2-(1,3-dioxan-2-yl)ethoxy]-2,3-dihydro-1H-pyrano[2,3-c]quinolin-2-yl]cyclohexanecarbonyl]-4H-1,4-benzothiazin-3-one
• PubChem CID: 53246374
• Molecular Formula: C33H36N2O6S
• Molecular Weight: 588.73 g/mol
• Exact Mass: 588.23
• IUPAC Name: 6-[4-[9-[2-(1,3-dioxan-2-yl)ethoxy]-2,3-dihydro-1H-pyrano[2,3-c]quinolin-2-yl]cyclohexanecarbonyl]-4H-1,4-benzothiazin-3-one
• SMILES: O=C1CSc2ccc(C(=O)C3CCC(C4COc5cnc6ccc(OCCC7OCCCO7)cc6c5C4)CC3)cc2N1
• InChI: InChI=1S/C33H36N2O6S/c36-31-19-42-30-9-6-22(15-28(30)35-31)33(37)21-4-2-20(3-5-21)23-14-26-25-16-24(38-13-10-32-39-11-1-12-40-32)7-8-27(25)34-17-29(26)41-18-23/h6-9,15-17,20-21,23,32H,1-5,10-14,18-19H2,(H,35,36)
• InChIKey: MJDFCJUNWHMMRX-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 95.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.73
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[4-[9-[2-(1,3-dioxan-2-yl)ethoxy]-2,3-dihydro-1H-pyrano[2,3-c]quinolin-2-yl]cyclohexanecarbonyl]-4H-1,4-benzothiazin-3-one?

The IUPAC name of 6-[4-[9-[2-(1,3-dioxan-2-yl)ethoxy]-2,3-dihydro-1H-pyrano[2,3-c]quinolin-2-yl]cyclohexanecarbonyl]-4H-1,4-benzothiazin-3-one (CID 53246374) is 6-[4-[9-[2-(1,3-dioxan-2-yl)ethoxy]-2,3-dihydro-1H-pyrano[2,3-c]quinolin-2-yl]cyclohexanecarbonyl]-4H-1,4-benzothiazin-3-one.

What is the SMILES notation for 6-[4-[9-[2-(1,3-dioxan-2-yl)ethoxy]-2,3-dihydro-1H-pyrano[2,3-c]quinolin-2-yl]cyclohexanecarbonyl]-4H-1,4-benzothiazin-3-one?

The canonical SMILES for 6-[4-[9-[2-(1,3-dioxan-2-yl)ethoxy]-2,3-dihydro-1H-pyrano[2,3-c]quinolin-2-yl]cyclohexanecarbonyl]-4H-1,4-benzothiazin-3-one is O=C1CSc2ccc(C(=O)C3CCC(C4COc5cnc6ccc(OCCC7OCCCO7)cc6c5C4)CC3)cc2N1.

What is the InChIKey of 6-[4-[9-[2-(1,3-dioxan-2-yl)ethoxy]-2,3-dihydro-1H-pyrano[2,3-c]quinolin-2-yl]cyclohexanecarbonyl]-4H-1,4-benzothiazin-3-one?

The InChIKey is MJDFCJUNWHMMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O6S/c36-31-19-42-30-9-6-22(15-28(30)35-31)33(37)21-4-2-20(3-5-21)23-14-26-25-16-24(38-13-10-32-39-11-1-12-40-32)7-8-27(25)34-17-29(26)41-18-23/h6-9,15-17,20-21,23,32H,1-5,10-14,18-19H2,(H,35,36).

What are the key properties of 6-[4-[9-[2-(1,3-dioxan-2-yl)ethoxy]-2,3-dihydro-1H-pyrano[2,3-c]quinolin-2-yl]cyclohexanecarbonyl]-4H-1,4-benzothiazin-3-one?

6-[4-[9-[2-(1,3-dioxan-2-yl)ethoxy]-2,3-dihydro-1H-pyrano[2,3-c]quinolin-2-yl]cyclohexanecarbonyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 588.73 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[9-[2-(1,3-dioxan-2-yl)ethoxy]-2,3-dihydro-1H-pyrano[2,3-c]quinolin-2-yl]cyclohexanecarbonyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 53246374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).