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

C23H23N3O5S — CID 156590408

IUPACprop-2-enyl 5-(4-methoxycarbonylphenyl)-7-methyl-4-oxo-2-propylsulfanyl-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESC=CCOC(=O)c1c(C)nc2nc(SCCC)[nH]c(=O)c2c1-c1ccc(C(=O)OC)cc1
InChIInChI=1S/C23H23N3O5S/c1-5-11-31-22(29)16-13(3)24-19-18(20(27)26-23(25-19)32-12-6-2)17(16)14-7-9-15(10-8-14)21(28)30-4/h5,7-10H,1,6,11-12H2,2-4H3,(H,24,25,26,27)
InChIKeyQYCGTHZWSXKPPX-UHFFFAOYSA-N
MW453.52 g/mol
LogP3.93
Rot. Bonds8

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

prop-2-enyl 5-(4-methoxycarbonylphenyl)-7-methyl-4-oxo-2-propylsulfanyl-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 156590408) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is prop-2-enyl 5-(4-methoxycarbonylphenyl)-7-methyl-4-oxo-2-propylsulfanyl-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 5-(4-methoxycarbonylphenyl)-7-methyl-4-oxo-2-propylsulfanyl-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
PubChem CID156590408
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC Nameprop-2-enyl 5-(4-methoxycarbonylphenyl)-7-methyl-4-oxo-2-propylsulfanyl-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
SMILESC=CCOC(=O)c1c(C)nc2nc(SCCC)[nH]c(=O)c2c1-c1ccc(C(=O)OC)cc1
InChIInChI=1S/C23H23N3O5S/c1-5-11-31-22(29)16-13(3)24-19-18(20(27)26-23(25-19)32-12-6-2)17(16)14-7-9-15(10-8-14)21(28)30-4/h5,7-10H,1,6,11-12H2,2-4H3,(H,24,25,26,27)
InChIKeyQYCGTHZWSXKPPX-UHFFFAOYSA-N
XLogP3.93
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze prop-2-enyl 5-(4-methoxycarbonylphenyl)-7-methyl-4-oxo-2-propylsulfanyl-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

Related Compounds

prop-2-enyl 2-butylsulfanyl-5-(4-methoxycarbonylphenyl)-7-methyl-4-oxo-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 156593317
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 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 5-(4-methoxycarbonylphenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-8-ium-6-carboxylate
CID 74746041
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
prop-2-enyl (5R)-7-methyl-5-(3-methylthiophen-2-yl)-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135811641
prop-2-enyl 5-(3-fluorophenyl)-7-methyl-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135657940
3-O-ethyl 5-O-methyl 2-amino-6-methyl-4-(4-methylphenyl)pyridine-3,5-dicarboxylate
CID 71208997
prop-2-enyl 4-[10,15,20-tris(4-prop-2-enoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136682974
methyl 2-ethylsulfanyl-5-(4-methoxycarbonylphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135594271
diethyl 10-(4-methoxycarbonylphenyl)-22,23-dihydro-21H-corrin-5,15-dicarboxylate
CID 137081848

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 5-(4-methoxycarbonylphenyl)-7-methyl-4-oxo-2-propylsulfanyl-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of prop-2-enyl 5-(4-methoxycarbonylphenyl)-7-methyl-4-oxo-2-propylsulfanyl-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 156590408) is prop-2-enyl 5-(4-methoxycarbonylphenyl)-7-methyl-4-oxo-2-propylsulfanyl-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for prop-2-enyl 5-(4-methoxycarbonylphenyl)-7-methyl-4-oxo-2-propylsulfanyl-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for prop-2-enyl 5-(4-methoxycarbonylphenyl)-7-methyl-4-oxo-2-propylsulfanyl-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is C=CCOC(=O)c1c(C)nc2nc(SCCC)[nH]c(=O)c2c1-c1ccc(C(=O)OC)cc1.
What is the InChIKey of prop-2-enyl 5-(4-methoxycarbonylphenyl)-7-methyl-4-oxo-2-propylsulfanyl-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is QYCGTHZWSXKPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-5-11-31-22(29)16-13(3)24-19-18(20(27)26-23(25-19)32-12-6-2)17(16)14-7-9-15(10-8-14)21(28)30-4/h5,7-10H,1,6,11-12H2,2-4H3,(H,24,25,26,27).
What are the key properties of prop-2-enyl 5-(4-methoxycarbonylphenyl)-7-methyl-4-oxo-2-propylsulfanyl-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?
prop-2-enyl 5-(4-methoxycarbonylphenyl)-7-methyl-4-oxo-2-propylsulfanyl-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 453.52 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 5-(4-methoxycarbonylphenyl)-7-methyl-4-oxo-2-propylsulfanyl-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 156590408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).