ethyl 4-amino-5-(3,4-dichlorophenyl)-7-phenyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

C22H18Cl2N4O2S — CID 23936487

About ethyl 4-amino-5-(3,4-dichlorophenyl)-7-phenyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

ethyl 4-amino-5-(3,4-dichlorophenyl)-7-phenyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 23936487) has the molecular formula C22H18Cl2N4O2S and a molecular weight of 473.39 g/mol. Its IUPAC name is ethyl 4-amino-5-(3,4-dichlorophenyl)-7-phenyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-amino-5-(3,4-dichlorophenyl)-7-phenyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 23936487
• Molecular Formula: C22H18Cl2N4O2S
• Molecular Weight: 473.39 g/mol
• Exact Mass: 472.05
• IUPAC Name: ethyl 4-amino-5-(3,4-dichlorophenyl)-7-phenyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)Nc2nc(=S)[nH]c(N)c2C1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C22H18Cl2N4O2S/c1-2-30-21(29)16-15(12-8-9-13(23)14(24)10-12)17-19(25)27-22(31)28-20(17)26-18(16)11-6-4-3-5-7-11/h3-10,15H,2H2,1H3,(H4,25,26,27,28,31)
• InChIKey: QLBDOVWXPIKDJD-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 93.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.39
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
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-amino-5-(3,4-dichlorophenyl)-7-phenyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 4-amino-5-(3,4-dichlorophenyl)-7-phenyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 23936487) is ethyl 4-amino-5-(3,4-dichlorophenyl)-7-phenyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 4-amino-5-(3,4-dichlorophenyl)-7-phenyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 4-amino-5-(3,4-dichlorophenyl)-7-phenyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)Nc2nc(=S)[nH]c(N)c2C1c1ccc(Cl)c(Cl)c1.

What is the InChIKey of ethyl 4-amino-5-(3,4-dichlorophenyl)-7-phenyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is QLBDOVWXPIKDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N4O2S/c1-2-30-21(29)16-15(12-8-9-13(23)14(24)10-12)17-19(25)27-22(31)28-20(17)26-18(16)11-6-4-3-5-7-11/h3-10,15H,2H2,1H3,(H4,25,26,27,28,31).

What are the key properties of ethyl 4-amino-5-(3,4-dichlorophenyl)-7-phenyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?

ethyl 4-amino-5-(3,4-dichlorophenyl)-7-phenyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 473.39 g/mol, XLogP of 5.56, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-amino-5-(3,4-dichlorophenyl)-7-phenyl-2-sulfanylidene-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 23936487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).