ethyl 2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-5-(4-nitrophenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

C24H21FN4O5S — CID 135495420

About ethyl 2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-5-(4-nitrophenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

ethyl 2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-5-(4-nitrophenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 135495420) has the molecular formula C24H21FN4O5S and a molecular weight of 496.52 g/mol. Its IUPAC name is ethyl 2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-5-(4-nitrophenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-5-(4-nitrophenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 135495420
• Molecular Formula: C24H21FN4O5S
• Molecular Weight: 496.52 g/mol
• Exact Mass: 496.12
• IUPAC Name: ethyl 2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-5-(4-nitrophenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3F)[nH]c(=O)c2C1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C24H21FN4O5S/c1-3-34-23(31)18-13(2)26-21-20(19(18)14-8-10-16(11-9-14)29(32)33)22(30)28-24(27-21)35-12-15-6-4-5-7-17(15)25/h4-11,19H,3,12H2,1-2H3,(H2,26,27,28,30)
• InChIKey: CIPFGWQCMJDYSC-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 127.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.52
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-5-(4-nitrophenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-5-(4-nitrophenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 135495420) is ethyl 2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-5-(4-nitrophenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-5-(4-nitrophenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-5-(4-nitrophenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3F)[nH]c(=O)c2C1c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of ethyl 2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-5-(4-nitrophenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is CIPFGWQCMJDYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O5S/c1-3-34-23(31)18-13(2)26-21-20(19(18)14-8-10-16(11-9-14)29(32)33)22(30)28-24(27-21)35-12-15-6-4-5-7-17(15)25/h4-11,19H,3,12H2,1-2H3,(H2,26,27,28,30).

What are the key properties of ethyl 2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-5-(4-nitrophenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?

ethyl 2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-5-(4-nitrophenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 496.52 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2-fluorophenyl)methylsulfanyl]-7-methyl-5-(4-nitrophenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 135495420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).