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

C27H29N3O3S — CID 135518902

IUPACethyl 2-ethylsulfanyl-4-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)Nc2nc(SCC)[nH]c(=O)c2C1c1ccc(C(C)C)cc1
InChIInChI=1S/C27H29N3O3S/c1-5-33-26(32)21-20(18-14-12-17(13-15-18)16(3)4)22-24(29-27(34-6-2)30-25(22)31)28-23(21)19-10-8-7-9-11-19/h7-16,20H,5-6H2,1-4H3,(H2,28,29,30,31)
InChIKeyHWHJWLIDYBBCSV-UHFFFAOYSA-N
MW475.61 g/mol
LogP5.54
Rot. Bonds7

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

ethyl 2-ethylsulfanyl-4-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 135518902) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is ethyl 2-ethylsulfanyl-4-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethylsulfanyl-4-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID135518902
Molecular FormulaC27H29N3O3S
Molecular Weight475.61 g/mol
Exact Mass475.19
IUPAC Nameethyl 2-ethylsulfanyl-4-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)Nc2nc(SCC)[nH]c(=O)c2C1c1ccc(C(C)C)cc1
InChIInChI=1S/C27H29N3O3S/c1-5-33-26(32)21-20(18-14-12-17(13-15-18)16(3)4)22-24(29-27(34-6-2)30-25(22)31)28-23(21)19-10-8-7-9-11-19/h7-16,20H,5-6H2,1-4H3,(H2,28,29,30,31)
InChIKeyHWHJWLIDYBBCSV-UHFFFAOYSA-N
XLogP5.54
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

ethyl 2-ethylsulfanyl-5-(4-hydroxyphenyl)-4-oxo-7-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135698030
ethyl 2-benzylsulfanyl-5-(4-fluorophenyl)-4-oxo-7-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135533377
ethyl 2-benzylsulfanyl-7-methyl-4-oxo-5-(4-propan-2-ylphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135510475
ethyl 2-[(2-fluorophenyl)methylsulfanyl]-4-oxo-5,7-diphenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135522575
ethyl 2-[(2-chlorophenyl)methylsulfanyl]-5-(4-nitrophenyl)-4-oxo-7-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135538211
ethyl (5R)-5-(4-chlorophenyl)-2-ethylsulfanyl-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 136829616
ethyl 2-ethylsulfanyl-7-methyl-5-(4-methylphenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135510840
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
ethyl (5R)-2-ethylsulfanyl-5-(4-fluorophenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 136829617
ethyl 5-(3,4-dimethoxyphenyl)-2-methylsulfanyl-4-oxo-7-phenyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135610415
ethyl 2-ethylsulfanyl-5-(4-methoxyphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135468720
methyl 2-benzylsulfanyl-7-methyl-4-oxo-5-(4-propan-2-ylphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135408908

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethylsulfanyl-4-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-ethylsulfanyl-4-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 135518902) is ethyl 2-ethylsulfanyl-4-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-ethylsulfanyl-4-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-ethylsulfanyl-4-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)Nc2nc(SCC)[nH]c(=O)c2C1c1ccc(C(C)C)cc1.
What is the InChIKey of ethyl 2-ethylsulfanyl-4-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is HWHJWLIDYBBCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-5-33-26(32)21-20(18-14-12-17(13-15-18)16(3)4)22-24(29-27(34-6-2)30-25(22)31)28-23(21)19-10-8-7-9-11-19/h7-16,20H,5-6H2,1-4H3,(H2,28,29,30,31).
What are the key properties of ethyl 2-ethylsulfanyl-4-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-ethylsulfanyl-4-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 475.61 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethylsulfanyl-4-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 135518902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).