methyl 3-[4-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate

C26H23N3O6S — CID 46289182

About methyl 3-[4-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate

methyl 3-[4-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate (PubChem CID 46289182) has the molecular formula C26H23N3O6S and a molecular weight of 505.55 g/mol. Its IUPAC name is methyl 3-[4-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[4-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
• PubChem CID: 46289182
• Molecular Formula: C26H23N3O6S
• Molecular Weight: 505.55 g/mol
• Exact Mass: 505.13
• IUPAC Name: methyl 3-[4-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
• SMILES: COC(=O)c1ccc2c(=O)n(-c3ccc(C(=O)NCc4ccc(OC)c(OC)c4)cc3)c(=S)[nH]c2c1
• InChI: InChI=1S/C26H23N3O6S/c1-33-21-11-4-15(12-22(21)34-2)14-27-23(30)16-5-8-18(9-6-16)29-24(31)19-10-7-17(25(32)35-3)13-20(19)28-26(29)36/h4-13H,14H2,1-3H3,(H,27,30)(H,28,36)
• InChIKey: IHFVFEPJRXGMDZ-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 111.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.55
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
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 methyl 3-[4-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?

The IUPAC name of methyl 3-[4-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate (CID 46289182) is methyl 3-[4-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate.

What is the SMILES notation for methyl 3-[4-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?

The canonical SMILES for methyl 3-[4-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(-c3ccc(C(=O)NCc4ccc(OC)c(OC)c4)cc3)c(=S)[nH]c2c1.

What is the InChIKey of methyl 3-[4-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?

The InChIKey is IHFVFEPJRXGMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O6S/c1-33-21-11-4-15(12-22(21)34-2)14-27-23(30)16-5-8-18(9-6-16)29-24(31)19-10-7-17(25(32)35-3)13-20(19)28-26(29)36/h4-13H,14H2,1-3H3,(H,27,30)(H,28,36).

What are the key properties of methyl 3-[4-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?

methyl 3-[4-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate has a molecular weight of 505.55 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate is sourced from PubChem (CID 46289182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).