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

C28H23FN4O3S — CID 135850025

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

ethyl 2-[(2-fluorophenyl)methylsulfanyl]-4-oxo-7-phenyl-5-pyridin-4-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 135850025) has the molecular formula C28H23FN4O3S and a molecular weight of 514.58 g/mol. Its IUPAC name is ethyl 2-[(2-fluorophenyl)methylsulfanyl]-4-oxo-7-phenyl-5-pyridin-4-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(2-fluorophenyl)methylsulfanyl]-4-oxo-7-phenyl-5-pyridin-4-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 135850025
• Molecular Formula: C28H23FN4O3S
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.15
• IUPAC Name: ethyl 2-[(2-fluorophenyl)methylsulfanyl]-4-oxo-7-phenyl-5-pyridin-4-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)Nc2nc(SCc3ccccc3F)[nH]c(=O)c2C1c1ccncc1
• InChI: InChI=1S/C28H23FN4O3S/c1-2-36-27(35)22-21(17-12-14-30-15-13-17)23-25(31-24(22)18-8-4-3-5-9-18)32-28(33-26(23)34)37-16-19-10-6-7-11-20(19)29/h3-15,21H,2,16H2,1H3,(H2,31,32,33,34)
• InChIKey: BZGQHXVYHSKGPR-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[(2-fluorophenyl)methylsulfanyl]-4-oxo-7-phenyl-5-pyridin-4-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 135850025) is ethyl 2-[(2-fluorophenyl)methylsulfanyl]-4-oxo-7-phenyl-5-pyridin-4-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 2-[(2-fluorophenyl)methylsulfanyl]-4-oxo-7-phenyl-5-pyridin-4-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)Nc2nc(SCc3ccccc3F)[nH]c(=O)c2C1c1ccncc1.

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

The InChIKey is BZGQHXVYHSKGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O3S/c1-2-36-27(35)22-21(17-12-14-30-15-13-17)23-25(31-24(22)18-8-4-3-5-9-18)32-28(33-26(23)34)37-16-19-10-6-7-11-20(19)29/h3-15,21H,2,16H2,1H3,(H2,31,32,33,34).

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

ethyl 2-[(2-fluorophenyl)methylsulfanyl]-4-oxo-7-phenyl-5-pyridin-4-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 514.58 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2-fluorophenyl)methylsulfanyl]-4-oxo-7-phenyl-5-pyridin-4-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 135850025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).