6,7-dimethoxy-1-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide

C30H30N2O5S — CID 3404602

About 6,7-dimethoxy-1-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide

6,7-dimethoxy-1-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 3404602) has the molecular formula C30H30N2O5S and a molecular weight of 530.65 g/mol. Its IUPAC name is 6,7-dimethoxy-1-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

• Compound Name: 6,7-dimethoxy-1-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
• PubChem CID: 3404602
• Molecular Formula: C30H30N2O5S
• Molecular Weight: 530.65 g/mol
• Exact Mass: 530.19
• IUPAC Name: 6,7-dimethoxy-1-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
• SMILES: COc1cc2c(cc1OC)C(COc1ccc3c(C)cc(=O)oc3c1)N(C(=S)Nc1ccccc1C)CC2
• InChI: InChI=1S/C30H30N2O5S/c1-18-7-5-6-8-24(18)31-30(38)32-12-11-20-14-27(34-3)28(35-4)16-23(20)25(32)17-36-21-9-10-22-19(2)13-29(33)37-26(22)15-21/h5-10,13-16,25H,11-12,17H2,1-4H3,(H,31,38)
• InChIKey: WJJOWFJUBVTSKX-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 73.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.65
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-1-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?

The IUPAC name of 6,7-dimethoxy-1-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 3404602) is 6,7-dimethoxy-1-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

What is the SMILES notation for 6,7-dimethoxy-1-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?

The canonical SMILES for 6,7-dimethoxy-1-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide is COc1cc2c(cc1OC)C(COc1ccc3c(C)cc(=O)oc3c1)N(C(=S)Nc1ccccc1C)CC2.

What is the InChIKey of 6,7-dimethoxy-1-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?

The InChIKey is WJJOWFJUBVTSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O5S/c1-18-7-5-6-8-24(18)31-30(38)32-12-11-20-14-27(34-3)28(35-4)16-23(20)25(32)17-36-21-9-10-22-19(2)13-29(33)37-26(22)15-21/h5-10,13-16,25H,11-12,17H2,1-4H3,(H,31,38).

What are the key properties of 6,7-dimethoxy-1-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide?

6,7-dimethoxy-1-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 530.65 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dimethoxy-1-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 3404602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).