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

C31H28N4O7S — CID 135488612

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

ethyl 5-(3,4-dimethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-7-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 135488612) has the molecular formula C31H28N4O7S and a molecular weight of 600.65 g/mol. Its IUPAC name is ethyl 5-(3,4-dimethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-7-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(3,4-dimethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-7-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 135488612
• Molecular Formula: C31H28N4O7S
• Molecular Weight: 600.65 g/mol
• Exact Mass: 600.17
• IUPAC Name: ethyl 5-(3,4-dimethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-7-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)Nc2nc(SCc3ccc([N+](=O)[O-])cc3)[nH]c(=O)c2C1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C31H28N4O7S/c1-4-42-30(37)25-24(20-12-15-22(40-2)23(16-20)41-3)26-28(32-27(25)19-8-6-5-7-9-19)33-31(34-29(26)36)43-17-18-10-13-21(14-11-18)35(38)39/h5-16,24H,4,17H2,1-3H3,(H2,32,33,34,36)
• InChIKey: QEDZSPIJGJGYES-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 145.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.65
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 5-(3,4-dimethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-7-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 5-(3,4-dimethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-7-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 135488612) is ethyl 5-(3,4-dimethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-7-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 5-(3,4-dimethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-7-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)Nc2nc(SCc3ccc([N+](=O)[O-])cc3)[nH]c(=O)c2C1c1ccc(OC)c(OC)c1.

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

The InChIKey is QEDZSPIJGJGYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O7S/c1-4-42-30(37)25-24(20-12-15-22(40-2)23(16-20)41-3)26-28(32-27(25)19-8-6-5-7-9-19)33-31(34-29(26)36)43-17-18-10-13-21(14-11-18)35(38)39/h5-16,24H,4,17H2,1-3H3,(H2,32,33,34,36).

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

ethyl 5-(3,4-dimethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-7-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 600.65 g/mol, XLogP of 5.52, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(3,4-dimethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-7-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 135488612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).