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

C20H23N3O3S2 — CID 135811641

About 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

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 (PubChem CID 135811641) has the molecular formula C20H23N3O3S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 135811641
• Molecular Formula: C20H23N3O3S2
• Molecular Weight: 417.56 g/mol
• Exact Mass: 417.12
• IUPAC Name: 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
• SMILES: C=CCOC(=O)C1=C(C)Nc2nc(SCCC)[nH]c(=O)c2[C@H]1c1sccc1C
• InChI: InChI=1S/C20H23N3O3S2/c1-5-8-26-19(25)13-12(4)21-17-15(14(13)16-11(3)7-10-27-16)18(24)23-20(22-17)28-9-6-2/h5,7,10,14H,1,6,8-9H2,2-4H3,(H2,21,22,23,24)/t14-/m0/s1
• InChIKey: FNHPSMXSJPMJDN-AWEZNQCLSA-N
• XLogP: 4.20
• TPSA: 84.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.56
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=CCOC(=O)C1=C(C)Nc2nc(SCCC)[nH]c(=O)c2[C@H]1c1sccc1C.

What is the InChIKey of 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?

The InChIKey is FNHPSMXSJPMJDN-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23N3O3S2/c1-5-8-26-19(25)13-12(4)21-17-15(14(13)16-11(3)7-10-27-16)18(24)23-20(22-17)28-9-6-2/h5,7,10,14H,1,6,8-9H2,2-4H3,(H2,21,22,23,24)/t14-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 417.56 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 135811641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).