5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-methoxy-N-(4-methylphenyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carbothioamide

C29H28N2O7S — CID 12019781

About 5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-methoxy-N-(4-methylphenyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carbothioamide

5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-methoxy-N-(4-methylphenyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carbothioamide (PubChem CID 12019781) has the molecular formula C29H28N2O7S and a molecular weight of 548.62 g/mol. Its IUPAC name is 5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-methoxy-N-(4-methylphenyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carbothioamide.

Molecular Properties

• Compound Name: 5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-methoxy-N-(4-methylphenyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carbothioamide
• PubChem CID: 12019781
• Molecular Formula: C29H28N2O7S
• Molecular Weight: 548.62 g/mol
• Exact Mass: 548.16
• IUPAC Name: 5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-methoxy-N-(4-methylphenyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carbothioamide
• SMILES: COc1ccc2c(c1OC)C(=O)OC2C1c2c(cc3c(c2OC)OCO3)CCN1C(=S)Nc1ccc(C)cc1
• InChI: InChI=1S/C29H28N2O7S/c1-15-5-7-17(8-6-15)30-29(39)31-12-11-16-13-20-26(37-14-36-20)27(35-4)21(16)23(31)24-18-9-10-19(33-2)25(34-3)22(18)28(32)38-24/h5-10,13,23-24H,11-12,14H2,1-4H3,(H,30,39)
• InChIKey: LZKGJIYQEYOWEN-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 87.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.62
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-methoxy-N-(4-methylphenyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carbothioamide?

The IUPAC name of 5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-methoxy-N-(4-methylphenyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carbothioamide (CID 12019781) is 5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-methoxy-N-(4-methylphenyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carbothioamide.

What is the SMILES notation for 5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-methoxy-N-(4-methylphenyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carbothioamide?

The canonical SMILES for 5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-methoxy-N-(4-methylphenyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carbothioamide is COc1ccc2c(c1OC)C(=O)OC2C1c2c(cc3c(c2OC)OCO3)CCN1C(=S)Nc1ccc(C)cc1.

What is the InChIKey of 5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-methoxy-N-(4-methylphenyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carbothioamide?

The InChIKey is LZKGJIYQEYOWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O7S/c1-15-5-7-17(8-6-15)30-29(39)31-12-11-16-13-20-26(37-14-36-20)27(35-4)21(16)23(31)24-18-9-10-19(33-2)25(34-3)22(18)28(32)38-24/h5-10,13,23-24H,11-12,14H2,1-4H3,(H,30,39).

What are the key properties of 5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-methoxy-N-(4-methylphenyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carbothioamide?

5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-methoxy-N-(4-methylphenyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carbothioamide has a molecular weight of 548.62 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-4-methoxy-N-(4-methylphenyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carbothioamide is sourced from PubChem (CID 12019781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).