methyl (5R)-5-(1,3-benzodioxol-5-yl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate

C17H15N3O5S — CID 7109412

About methyl (5R)-5-(1,3-benzodioxol-5-yl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate

methyl (5R)-5-(1,3-benzodioxol-5-yl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate (PubChem CID 7109412) has the molecular formula C17H15N3O5S and a molecular weight of 373.39 g/mol. Its IUPAC name is methyl (5R)-5-(1,3-benzodioxol-5-yl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (5R)-5-(1,3-benzodioxol-5-yl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
• PubChem CID: 7109412
• Molecular Formula: C17H15N3O5S
• Molecular Weight: 373.39 g/mol
• Exact Mass: 373.07
• IUPAC Name: methyl (5R)-5-(1,3-benzodioxol-5-yl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)Nc2[nH]c(=S)[nH]c(=O)c2[C@H]1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H15N3O5S/c1-7-11(16(22)23-2)12(8-3-4-9-10(5-8)25-6-24-9)13-14(18-7)19-17(26)20-15(13)21/h3-5,12H,6H2,1-2H3,(H3,18,19,20,21,26)/t12-/m0/s1
• InChIKey: XJLLNFXMDUGCMG-LBPRGKRZSA-N
• XLogP: 2.17
• TPSA: 105.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.39
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-5-(1,3-benzodioxol-5-yl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate?

The IUPAC name of methyl (5R)-5-(1,3-benzodioxol-5-yl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate (CID 7109412) is methyl (5R)-5-(1,3-benzodioxol-5-yl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (5R)-5-(1,3-benzodioxol-5-yl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (5R)-5-(1,3-benzodioxol-5-yl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate is COC(=O)C1=C(C)Nc2[nH]c(=S)[nH]c(=O)c2[C@H]1c1ccc2c(c1)OCO2.

What is the InChIKey of methyl (5R)-5-(1,3-benzodioxol-5-yl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate?

The InChIKey is XJLLNFXMDUGCMG-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H15N3O5S/c1-7-11(16(22)23-2)12(8-3-4-9-10(5-8)25-6-24-9)13-14(18-7)19-17(26)20-15(13)21/h3-5,12H,6H2,1-2H3,(H3,18,19,20,21,26)/t12-/m0/s1.

What are the key properties of methyl (5R)-5-(1,3-benzodioxol-5-yl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate?

methyl (5R)-5-(1,3-benzodioxol-5-yl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 373.39 g/mol, XLogP of 2.17, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5R)-5-(1,3-benzodioxol-5-yl)-7-methyl-4-oxo-2-sulfanylidene-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 7109412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).