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

C29H24FN3O3S — CID 135522575

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

ethyl 2-[(2-fluorophenyl)methylsulfanyl]-4-oxo-5,7-diphenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 135522575) has the molecular formula C29H24FN3O3S and a molecular weight of 513.59 g/mol. Its IUPAC name is ethyl 2-[(2-fluorophenyl)methylsulfanyl]-4-oxo-5,7-diphenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(2-fluorophenyl)methylsulfanyl]-4-oxo-5,7-diphenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 135522575
• Molecular Formula: C29H24FN3O3S
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.15
• IUPAC Name: ethyl 2-[(2-fluorophenyl)methylsulfanyl]-4-oxo-5,7-diphenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)Nc2nc(SCc3ccccc3F)[nH]c(=O)c2C1c1ccccc1
• InChI: InChI=1S/C29H24FN3O3S/c1-2-36-28(35)23-22(18-11-5-3-6-12-18)24-26(31-25(23)19-13-7-4-8-14-19)32-29(33-27(24)34)37-17-20-15-9-10-16-21(20)30/h3-16,22H,2,17H2,1H3,(H2,31,32,33,34)
• InChIKey: NIZUHNVGHFDWDM-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 84.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[(2-fluorophenyl)methylsulfanyl]-4-oxo-5,7-diphenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 135522575) is ethyl 2-[(2-fluorophenyl)methylsulfanyl]-4-oxo-5,7-diphenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 2-[(2-fluorophenyl)methylsulfanyl]-4-oxo-5,7-diphenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)Nc2nc(SCc3ccccc3F)[nH]c(=O)c2C1c1ccccc1.

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

The InChIKey is NIZUHNVGHFDWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN3O3S/c1-2-36-28(35)23-22(18-11-5-3-6-12-18)24-26(31-25(23)19-13-7-4-8-14-19)32-29(33-27(24)34)37-17-20-15-9-10-16-21(20)30/h3-16,22H,2,17H2,1H3,(H2,31,32,33,34).

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

ethyl 2-[(2-fluorophenyl)methylsulfanyl]-4-oxo-5,7-diphenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 513.59 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2-fluorophenyl)methylsulfanyl]-4-oxo-5,7-diphenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 135522575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).