ethyl 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]benzoate

C24H21Cl2N3O4S — CID 155102036

About ethyl 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]benzoate

ethyl 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]benzoate (PubChem CID 155102036) has the molecular formula C24H21Cl2N3O4S and a molecular weight of 518.42 g/mol. Its IUPAC name is ethyl 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]benzoate
• PubChem CID: 155102036
• Molecular Formula: C24H21Cl2N3O4S
• Molecular Weight: 518.42 g/mol
• Exact Mass: 517.06
• IUPAC Name: ethyl 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]benzoate
• SMILES: CCOC(=O)c1ccc(-n2c(=S)[nH]c3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Cl)c(Cl)c2)C3)cc1
• InChI: InChI=1S/C24H21Cl2N3O4S/c1-3-33-23(32)14-4-7-16(8-5-14)29-22(31)17-10-13(2)28(12-20(17)27-24(29)34)21(30)15-6-9-18(25)19(26)11-15/h4-9,11,13H,3,10,12H2,1-2H3,(H,27,34)/t13-/m1/s1
• InChIKey: BOYQCOYNXVZOCU-CYBMUJFWSA-N
• XLogP: 4.97
• TPSA: 84.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.42
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]benzoate?

The IUPAC name of ethyl 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]benzoate (CID 155102036) is ethyl 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]benzoate.

What is the SMILES notation for ethyl 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]benzoate?

The canonical SMILES for ethyl 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]benzoate is CCOC(=O)c1ccc(-n2c(=S)[nH]c3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Cl)c(Cl)c2)C3)cc1.

What is the InChIKey of ethyl 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]benzoate?

The InChIKey is BOYQCOYNXVZOCU-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H21Cl2N3O4S/c1-3-33-23(32)14-4-7-16(8-5-14)29-22(31)17-10-13(2)28(12-20(17)27-24(29)34)21(30)15-6-9-18(25)19(26)11-15/h4-9,11,13H,3,10,12H2,1-2H3,(H,27,34)/t13-/m1/s1.

What are the key properties of ethyl 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]benzoate?

ethyl 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]benzoate has a molecular weight of 518.42 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl]benzoate is sourced from PubChem (CID 155102036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).