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

C28H23N5O5S — CID 135760938

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

ethyl 2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-7-phenyl-5-pyridin-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 135760938) has the molecular formula C28H23N5O5S and a molecular weight of 541.59 g/mol. Its IUPAC name is ethyl 2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-7-phenyl-5-pyridin-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-7-phenyl-5-pyridin-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 135760938
• Molecular Formula: C28H23N5O5S
• Molecular Weight: 541.59 g/mol
• Exact Mass: 541.14
• IUPAC Name: ethyl 2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-7-phenyl-5-pyridin-2-yl-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)c2C1c1ccccn1
• InChI: InChI=1S/C28H23N5O5S/c1-2-38-27(35)22-21(20-10-6-7-15-29-20)23-25(30-24(22)18-8-4-3-5-9-18)31-28(32-26(23)34)39-16-17-11-13-19(14-12-17)33(36)37/h3-15,21H,2,16H2,1H3,(H2,30,31,32,34)
• InChIKey: GDRKOSZFFNOEKT-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 140.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.59
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of ethyl 2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-7-phenyl-5-pyridin-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 135760938) is ethyl 2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-7-phenyl-5-pyridin-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-7-phenyl-5-pyridin-2-yl-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)c2C1c1ccccn1.

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

The InChIKey is GDRKOSZFFNOEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O5S/c1-2-38-27(35)22-21(20-10-6-7-15-29-20)23-25(30-24(22)18-8-4-3-5-9-18)31-28(32-26(23)34)39-16-17-11-13-19(14-12-17)33(36)37/h3-15,21H,2,16H2,1H3,(H2,30,31,32,34).

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

ethyl 2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-7-phenyl-5-pyridin-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 541.59 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(4-nitrophenyl)methylsulfanyl]-4-oxo-7-phenyl-5-pyridin-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 135760938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).