propan-2-yl 1-cyclopropyl-8-(3-methoxypropoxy)-5-methyl-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate

C24H29NO7S — CID 155339596

IUPACpropan-2-yl 1-cyclopropyl-8-(3-methoxypropoxy)-5-methyl-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate
SMILESCOCCCOc1ccc2c(c1)S(=O)(=O)C(C)c1cc(C(=O)OC(C)C)c(=O)n(C3CC3)c1-2
InChIInChI=1S/C24H29NO7S/c1-14(2)32-24(27)20-13-19-15(3)33(28,29)21-12-17(31-11-5-10-30-4)8-9-18(21)22(19)25(23(20)26)16-6-7-16/h8-9,12-16H,5-7,10-11H2,1-4H3
InChIKeyYGIMMBZYJQGXNE-UHFFFAOYSA-N
MW475.56 g/mol
LogP3.68
Rot. Bonds8

About propan-2-yl 1-cyclopropyl-8-(3-methoxypropoxy)-5-methyl-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate

propan-2-yl 1-cyclopropyl-8-(3-methoxypropoxy)-5-methyl-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate (PubChem CID 155339596) has the molecular formula C24H29NO7S and a molecular weight of 475.56 g/mol. Its IUPAC name is propan-2-yl 1-cyclopropyl-8-(3-methoxypropoxy)-5-methyl-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-cyclopropyl-8-(3-methoxypropoxy)-5-methyl-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate
PubChem CID155339596
Molecular FormulaC24H29NO7S
Molecular Weight475.56 g/mol
Exact Mass475.17
IUPAC Namepropan-2-yl 1-cyclopropyl-8-(3-methoxypropoxy)-5-methyl-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate
SMILESCOCCCOc1ccc2c(c1)S(=O)(=O)C(C)c1cc(C(=O)OC(C)C)c(=O)n(C3CC3)c1-2
InChIInChI=1S/C24H29NO7S/c1-14(2)32-24(27)20-13-19-15(3)33(28,29)21-12-17(31-11-5-10-30-4)8-9-18(21)22(19)25(23(20)26)16-6-7-16/h8-9,12-16H,5-7,10-11H2,1-4H3
InChIKeyYGIMMBZYJQGXNE-UHFFFAOYSA-N
XLogP3.68
TPSA100.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-cyclopropyl-8-(3-methoxypropoxy)-5-methyl-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate?
The IUPAC name of propan-2-yl 1-cyclopropyl-8-(3-methoxypropoxy)-5-methyl-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate (CID 155339596) is propan-2-yl 1-cyclopropyl-8-(3-methoxypropoxy)-5-methyl-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 1-cyclopropyl-8-(3-methoxypropoxy)-5-methyl-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 1-cyclopropyl-8-(3-methoxypropoxy)-5-methyl-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate is COCCCOc1ccc2c(c1)S(=O)(=O)C(C)c1cc(C(=O)OC(C)C)c(=O)n(C3CC3)c1-2.
What is the InChIKey of propan-2-yl 1-cyclopropyl-8-(3-methoxypropoxy)-5-methyl-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate?
The InChIKey is YGIMMBZYJQGXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO7S/c1-14(2)32-24(27)20-13-19-15(3)33(28,29)21-12-17(31-11-5-10-30-4)8-9-18(21)22(19)25(23(20)26)16-6-7-16/h8-9,12-16H,5-7,10-11H2,1-4H3.
What are the key properties of propan-2-yl 1-cyclopropyl-8-(3-methoxypropoxy)-5-methyl-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate?
propan-2-yl 1-cyclopropyl-8-(3-methoxypropoxy)-5-methyl-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate has a molecular weight of 475.56 g/mol, XLogP of 3.68, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-cyclopropyl-8-(3-methoxypropoxy)-5-methyl-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 155339596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).