prop-2-enyl 2-butylsulfanyl-5-(4-methoxycarbonylphenyl)-7-methyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

C24H25N3O5S — CID 156593317

IUPACprop-2-enyl 2-butylsulfanyl-5-(4-methoxycarbonylphenyl)-7-methyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESC=CCOC(=O)c1c(C)nc2nc(SCCCC)[nH]c(=O)c2c1-c1ccc(C(=O)OC)cc1
InChIInChI=1S/C24H25N3O5S/c1-5-7-13-33-24-26-20-19(21(28)27-24)18(15-8-10-16(11-9-15)22(29)31-4)17(14(3)25-20)23(30)32-12-6-2/h6,8-11H,2,5,7,12-13H2,1,3-4H3,(H,25,26,27,28)
InChIKeyJZORUJHEURNMBF-UHFFFAOYSA-N
MW467.55 g/mol
LogP4.32
Rot. Bonds9

About prop-2-enyl 2-butylsulfanyl-5-(4-methoxycarbonylphenyl)-7-methyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

prop-2-enyl 2-butylsulfanyl-5-(4-methoxycarbonylphenyl)-7-methyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 156593317) has the molecular formula C24H25N3O5S and a molecular weight of 467.55 g/mol. Its IUPAC name is prop-2-enyl 2-butylsulfanyl-5-(4-methoxycarbonylphenyl)-7-methyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-butylsulfanyl-5-(4-methoxycarbonylphenyl)-7-methyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID156593317
Molecular FormulaC24H25N3O5S
Molecular Weight467.55 g/mol
Exact Mass467.15
IUPAC Nameprop-2-enyl 2-butylsulfanyl-5-(4-methoxycarbonylphenyl)-7-methyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESC=CCOC(=O)c1c(C)nc2nc(SCCCC)[nH]c(=O)c2c1-c1ccc(C(=O)OC)cc1
InChIInChI=1S/C24H25N3O5S/c1-5-7-13-33-24-26-20-19(21(28)27-24)18(15-8-10-16(11-9-15)22(29)31-4)17(14(3)25-20)23(30)32-12-6-2/h6,8-11H,2,5,7,12-13H2,1,3-4H3,(H,25,26,27,28)
InChIKeyJZORUJHEURNMBF-UHFFFAOYSA-N
XLogP4.32
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze prop-2-enyl 2-butylsulfanyl-5-(4-methoxycarbonylphenyl)-7-methyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

prop-2-enyl 5-(4-methoxycarbonylphenyl)-7-methyl-4-oxo-2-propylsulfanyl-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 156590408
prop-2-enyl 2-butylsulfanyl-5-(4-methoxycarbonylphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135658016
prop-2-enyl 7-methyl-5-(2-methylphenyl)-4-oxo-2-prop-2-enylsulfanyl-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 156590627
prop-2-enyl 5-(4-methoxycarbonylphenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-8-ium-6-carboxylate
CID 74746041
prop-2-enyl (5R)-2-butylsulfanyl-7-methyl-4-oxo-5-thiophen-2-yl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135815919
prop-2-enyl 5-(4-methoxyphenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 78363787
methyl (5R)-5-(4-methoxycarbonylphenyl)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 136847848
2-butylsulfanyl-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7309628
3-O-ethyl 5-O-methyl 2-amino-6-methyl-4-(4-methylphenyl)pyridine-3,5-dicarboxylate
CID 71208997
ethyl (5S)-2-butylsulfanyl-7-methyl-5-(4-methylphenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135815888
ethyl 2-butylsulfanyl-7-methyl-5-(4-methylphenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135703451
hexane;methyl 4-methylbenzoate
CID 143689226

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-butylsulfanyl-5-(4-methoxycarbonylphenyl)-7-methyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of prop-2-enyl 2-butylsulfanyl-5-(4-methoxycarbonylphenyl)-7-methyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 156593317) is prop-2-enyl 2-butylsulfanyl-5-(4-methoxycarbonylphenyl)-7-methyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for prop-2-enyl 2-butylsulfanyl-5-(4-methoxycarbonylphenyl)-7-methyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for prop-2-enyl 2-butylsulfanyl-5-(4-methoxycarbonylphenyl)-7-methyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is C=CCOC(=O)c1c(C)nc2nc(SCCCC)[nH]c(=O)c2c1-c1ccc(C(=O)OC)cc1.
What is the InChIKey of prop-2-enyl 2-butylsulfanyl-5-(4-methoxycarbonylphenyl)-7-methyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is JZORUJHEURNMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5S/c1-5-7-13-33-24-26-20-19(21(28)27-24)18(15-8-10-16(11-9-15)22(29)31-4)17(14(3)25-20)23(30)32-12-6-2/h6,8-11H,2,5,7,12-13H2,1,3-4H3,(H,25,26,27,28).
What are the key properties of prop-2-enyl 2-butylsulfanyl-5-(4-methoxycarbonylphenyl)-7-methyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
prop-2-enyl 2-butylsulfanyl-5-(4-methoxycarbonylphenyl)-7-methyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 467.55 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-butylsulfanyl-5-(4-methoxycarbonylphenyl)-7-methyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 156593317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).