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

C29H23ClN4O5S — CID 135538211

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

ethyl 2-[(2-chlorophenyl)methylsulfanyl]-5-(4-nitrophenyl)-4-oxo-7-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 135538211) has the molecular formula C29H23ClN4O5S and a molecular weight of 575.05 g/mol. Its IUPAC name is ethyl 2-[(2-chlorophenyl)methylsulfanyl]-5-(4-nitrophenyl)-4-oxo-7-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(2-chlorophenyl)methylsulfanyl]-5-(4-nitrophenyl)-4-oxo-7-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 135538211
• Molecular Formula: C29H23ClN4O5S
• Molecular Weight: 575.05 g/mol
• Exact Mass: 574.11
• IUPAC Name: ethyl 2-[(2-chlorophenyl)methylsulfanyl]-5-(4-nitrophenyl)-4-oxo-7-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)Nc2nc(SCc3ccccc3Cl)[nH]c(=O)c2C1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C29H23ClN4O5S/c1-2-39-28(36)23-22(17-12-14-20(15-13-17)34(37)38)24-26(31-25(23)18-8-4-3-5-9-18)32-29(33-27(24)35)40-16-19-10-6-7-11-21(19)30/h3-15,22H,2,16H2,1H3,(H2,31,32,33,35)
• InChIKey: AERBCXKILAOLBQ-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 127.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.05
LogP ≤ 5	6.16
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-chlorophenyl)methylsulfanyl]-5-(4-nitrophenyl)-4-oxo-7-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 2-[(2-chlorophenyl)methylsulfanyl]-5-(4-nitrophenyl)-4-oxo-7-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 135538211) is ethyl 2-[(2-chlorophenyl)methylsulfanyl]-5-(4-nitrophenyl)-4-oxo-7-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 2-[(2-chlorophenyl)methylsulfanyl]-5-(4-nitrophenyl)-4-oxo-7-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)Nc2nc(SCc3ccccc3Cl)[nH]c(=O)c2C1c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is AERBCXKILAOLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN4O5S/c1-2-39-28(36)23-22(17-12-14-20(15-13-17)34(37)38)24-26(31-25(23)18-8-4-3-5-9-18)32-29(33-27(24)35)40-16-19-10-6-7-11-21(19)30/h3-15,22H,2,16H2,1H3,(H2,31,32,33,35).

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

ethyl 2-[(2-chlorophenyl)methylsulfanyl]-5-(4-nitrophenyl)-4-oxo-7-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 575.05 g/mol, XLogP of 6.16, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2-chlorophenyl)methylsulfanyl]-5-(4-nitrophenyl)-4-oxo-7-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 135538211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).