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

C30H26FN3O4S — CID 135470150

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

ethyl 2-[(2-fluorophenyl)methylsulfanyl]-5-(3-methoxyphenyl)-4-oxo-7-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 135470150) has the molecular formula C30H26FN3O4S and a molecular weight of 543.62 g/mol. Its IUPAC name is ethyl 2-[(2-fluorophenyl)methylsulfanyl]-5-(3-methoxyphenyl)-4-oxo-7-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(2-fluorophenyl)methylsulfanyl]-5-(3-methoxyphenyl)-4-oxo-7-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 135470150
• Molecular Formula: C30H26FN3O4S
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.16
• IUPAC Name: ethyl 2-[(2-fluorophenyl)methylsulfanyl]-5-(3-methoxyphenyl)-4-oxo-7-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)Nc2nc(SCc3ccccc3F)[nH]c(=O)c2C1c1cccc(OC)c1
• InChI: InChI=1S/C30H26FN3O4S/c1-3-38-29(36)24-23(19-13-9-14-21(16-19)37-2)25-27(32-26(24)18-10-5-4-6-11-18)33-30(34-28(25)35)39-17-20-12-7-8-15-22(20)31/h4-16,23H,3,17H2,1-2H3,(H2,32,33,34,35)
• InChIKey: WPHDJTLRYDJIPI-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 93.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[(2-fluorophenyl)methylsulfanyl]-5-(3-methoxyphenyl)-4-oxo-7-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 135470150) is ethyl 2-[(2-fluorophenyl)methylsulfanyl]-5-(3-methoxyphenyl)-4-oxo-7-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 2-[(2-fluorophenyl)methylsulfanyl]-5-(3-methoxyphenyl)-4-oxo-7-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)Nc2nc(SCc3ccccc3F)[nH]c(=O)c2C1c1cccc(OC)c1.

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

The InChIKey is WPHDJTLRYDJIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN3O4S/c1-3-38-29(36)24-23(19-13-9-14-21(16-19)37-2)25-27(32-26(24)18-10-5-4-6-11-18)33-30(34-28(25)35)39-17-20-12-7-8-15-22(20)31/h4-16,23H,3,17H2,1-2H3,(H2,32,33,34,35).

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

ethyl 2-[(2-fluorophenyl)methylsulfanyl]-5-(3-methoxyphenyl)-4-oxo-7-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 543.62 g/mol, XLogP of 5.74, 8 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]-5-(3-methoxyphenyl)-4-oxo-7-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 135470150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).