methyl (5R)-5-(4-methoxycarbonylphenyl)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

C21H21N3O5S — CID 136847848

About methyl (5R)-5-(4-methoxycarbonylphenyl)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate

methyl (5R)-5-(4-methoxycarbonylphenyl)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 136847848) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is methyl (5R)-5-(4-methoxycarbonylphenyl)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (5R)-5-(4-methoxycarbonylphenyl)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 136847848
• Molecular Formula: C21H21N3O5S
• Molecular Weight: 427.48 g/mol
• Exact Mass: 427.12
• IUPAC Name: methyl (5R)-5-(4-methoxycarbonylphenyl)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
• SMILES: C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(C(=O)OC)cc1)C(C(=O)OC)=C(C)N2
• InChI: InChI=1S/C21H21N3O5S/c1-5-10-30-21-23-17-16(18(25)24-21)15(14(11(2)22-17)20(27)29-4)12-6-8-13(9-7-12)19(26)28-3/h5-9,15H,1,10H2,2-4H3,(H2,22,23,24,25)/t15-/m0/s1
• InChIKey: BMTRXELWISAPCL-HNNXBMFYSA-N
• XLogP: 2.84
• TPSA: 110.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.48
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-5-(4-methoxycarbonylphenyl)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of 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) is methyl (5R)-5-(4-methoxycarbonylphenyl)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (5R)-5-(4-methoxycarbonylphenyl)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (5R)-5-(4-methoxycarbonylphenyl)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(C(=O)OC)cc1)C(C(=O)OC)=C(C)N2.

What is the InChIKey of methyl (5R)-5-(4-methoxycarbonylphenyl)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is BMTRXELWISAPCL-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-5-10-30-21-23-17-16(18(25)24-21)15(14(11(2)22-17)20(27)29-4)12-6-8-13(9-7-12)19(26)28-3/h5-9,15H,1,10H2,2-4H3,(H2,22,23,24,25)/t15-/m0/s1.

What are the key properties of methyl (5R)-5-(4-methoxycarbonylphenyl)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate?

methyl (5R)-5-(4-methoxycarbonylphenyl)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 427.48 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5R)-5-(4-methoxycarbonylphenyl)-7-methyl-4-oxo-2-prop-2-enylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 136847848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).