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

C29H24FN3O3S — CID 135533377

IUPACethyl 2-benzylsulfanyl-5-(4-fluorophenyl)-4-oxo-7-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)Nc2nc(SCc3ccccc3)[nH]c(=O)c2C1c1ccc(F)cc1
InChIInChI=1S/C29H24FN3O3S/c1-2-36-28(35)23-22(19-13-15-21(30)16-14-19)24-26(31-25(23)20-11-7-4-8-12-20)32-29(33-27(24)34)37-17-18-9-5-3-6-10-18/h3-16,22H,2,17H2,1H3,(H2,31,32,33,34)
InChIKeyZRIFLOTUOMPNTN-UHFFFAOYSA-N
MW513.59 g/mol
LogP5.73
Rot. Bonds7

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

ethyl 2-benzylsulfanyl-5-(4-fluorophenyl)-4-oxo-7-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 135533377) has the molecular formula C29H24FN3O3S and a molecular weight of 513.59 g/mol. Its IUPAC name is ethyl 2-benzylsulfanyl-5-(4-fluorophenyl)-4-oxo-7-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzylsulfanyl-5-(4-fluorophenyl)-4-oxo-7-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID135533377
Molecular FormulaC29H24FN3O3S
Molecular Weight513.59 g/mol
Exact Mass513.15
IUPAC Nameethyl 2-benzylsulfanyl-5-(4-fluorophenyl)-4-oxo-7-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)Nc2nc(SCc3ccccc3)[nH]c(=O)c2C1c1ccc(F)cc1
InChIInChI=1S/C29H24FN3O3S/c1-2-36-28(35)23-22(19-13-15-21(30)16-14-19)24-26(31-25(23)20-11-7-4-8-12-20)32-29(33-27(24)34)37-17-18-9-5-3-6-10-18/h3-16,22H,2,17H2,1H3,(H2,31,32,33,34)
InChIKeyZRIFLOTUOMPNTN-UHFFFAOYSA-N
XLogP5.73
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.59
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-benzylsulfanyl-5-(4-fluorophenyl)-4-oxo-7-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzylsulfanyl-5-(4-fluorophenyl)-4-oxo-7-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-benzylsulfanyl-5-(4-fluorophenyl)-4-oxo-7-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 135533377) is ethyl 2-benzylsulfanyl-5-(4-fluorophenyl)-4-oxo-7-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-benzylsulfanyl-5-(4-fluorophenyl)-4-oxo-7-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-benzylsulfanyl-5-(4-fluorophenyl)-4-oxo-7-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)Nc2nc(SCc3ccccc3)[nH]c(=O)c2C1c1ccc(F)cc1.
What is the InChIKey of ethyl 2-benzylsulfanyl-5-(4-fluorophenyl)-4-oxo-7-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is ZRIFLOTUOMPNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN3O3S/c1-2-36-28(35)23-22(19-13-15-21(30)16-14-19)24-26(31-25(23)20-11-7-4-8-12-20)32-29(33-27(24)34)37-17-18-9-5-3-6-10-18/h3-16,22H,2,17H2,1H3,(H2,31,32,33,34).
What are the key properties of ethyl 2-benzylsulfanyl-5-(4-fluorophenyl)-4-oxo-7-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-benzylsulfanyl-5-(4-fluorophenyl)-4-oxo-7-phenyl-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-benzylsulfanyl-5-(4-fluorophenyl)-4-oxo-7-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 135533377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).