propan-2-yl 9-chloro-1-cyclopropyl-8-ethoxy-5-methyl-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate

C22H24ClNO6S — CID 155339681

IUPACpropan-2-yl 9-chloro-1-cyclopropyl-8-ethoxy-5-methyl-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate
SMILESCCOc1cc2c(cc1Cl)-c1c(cc(C(=O)OC(C)C)c(=O)n1C1CC1)C(C)S2(=O)=O
InChIInChI=1S/C22H24ClNO6S/c1-5-29-18-10-19-15(9-17(18)23)20-14(12(4)31(19,27)28)8-16(22(26)30-11(2)3)21(25)24(20)13-6-7-13/h8-13H,5-7H2,1-4H3
InChIKeyKDCAHTRFMAIZMF-UHFFFAOYSA-N
MW465.96 g/mol
LogP4.32
Rot. Bonds5

About propan-2-yl 9-chloro-1-cyclopropyl-8-ethoxy-5-methyl-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate

propan-2-yl 9-chloro-1-cyclopropyl-8-ethoxy-5-methyl-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate (PubChem CID 155339681) has the molecular formula C22H24ClNO6S and a molecular weight of 465.96 g/mol. Its IUPAC name is propan-2-yl 9-chloro-1-cyclopropyl-8-ethoxy-5-methyl-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 9-chloro-1-cyclopropyl-8-ethoxy-5-methyl-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate
PubChem CID155339681
Molecular FormulaC22H24ClNO6S
Molecular Weight465.96 g/mol
Exact Mass465.10
IUPAC Namepropan-2-yl 9-chloro-1-cyclopropyl-8-ethoxy-5-methyl-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate
SMILESCCOc1cc2c(cc1Cl)-c1c(cc(C(=O)OC(C)C)c(=O)n1C1CC1)C(C)S2(=O)=O
InChIInChI=1S/C22H24ClNO6S/c1-5-29-18-10-19-15(9-17(18)23)20-14(12(4)31(19,27)28)8-16(22(26)30-11(2)3)21(25)24(20)13-6-7-13/h8-13H,5-7H2,1-4H3
InChIKeyKDCAHTRFMAIZMF-UHFFFAOYSA-N
XLogP4.32
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.96
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

propan-2-yl 1-cyclopropyl-8-(3-methoxypropoxy)-5-methyl-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate
CID 155339596
9-chloro-1-cyclobutyl-8-(3-methoxypropoxy)-5-methyl-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
CID 155339846
9-chloro-1-cyclopropyl-5-ethyl-8-(3-methoxypropoxy)-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
CID 155339595
propan-2-yl 9-chloro-8-cyclopentyloxy-1-cyclopropyl-5-methyl-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate
CID 155353081
propan-2-yl 9-chloro-1-cyclopropyl-8-(oxan-4-ylmethoxy)-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate
CID 155353036
propan-2-yl 9-chloro-1-cyclopropyl-2-oxo-8-(oxolan-3-ylmethoxy)-5H-thiochromeno[4,3-b]pyridine-3-carboxylate
CID 155353033
1-cyclopropyl-8-(3-methoxypropoxy)-5-methyl-9-(methylcarbamoyl)-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
CID 155339589
9-chloro-1-cyclopropyl-8-(2-ethoxyethoxy)-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
CID 155339715
9-chloro-1-cyclopropyl-8-(oxetan-3-ylmethoxy)-2-oxo-5-propan-2-yl-5H-chromeno[4,3-b]pyridine-3-carboxylic acid
CID 154637624
9-chloro-5-ethyl-8-(3-methoxypropoxy)-1-[(1S,2S)-2-methylcyclopropyl]-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
CID 155339619
9-chloro-8-(cyclobutylmethoxy)-1-cyclopropyl-5-methyl-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
CID 155727216
9-chloro-1-cyclopropyl-2-oxo-8-propan-2-yloxy-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
CID 155353091

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 9-chloro-1-cyclopropyl-8-ethoxy-5-methyl-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate?
The IUPAC name of propan-2-yl 9-chloro-1-cyclopropyl-8-ethoxy-5-methyl-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate (CID 155339681) is propan-2-yl 9-chloro-1-cyclopropyl-8-ethoxy-5-methyl-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 9-chloro-1-cyclopropyl-8-ethoxy-5-methyl-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 9-chloro-1-cyclopropyl-8-ethoxy-5-methyl-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate is CCOc1cc2c(cc1Cl)-c1c(cc(C(=O)OC(C)C)c(=O)n1C1CC1)C(C)S2(=O)=O.
What is the InChIKey of propan-2-yl 9-chloro-1-cyclopropyl-8-ethoxy-5-methyl-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate?
The InChIKey is KDCAHTRFMAIZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO6S/c1-5-29-18-10-19-15(9-17(18)23)20-14(12(4)31(19,27)28)8-16(22(26)30-11(2)3)21(25)24(20)13-6-7-13/h8-13H,5-7H2,1-4H3.
What are the key properties of propan-2-yl 9-chloro-1-cyclopropyl-8-ethoxy-5-methyl-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate?
propan-2-yl 9-chloro-1-cyclopropyl-8-ethoxy-5-methyl-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate has a molecular weight of 465.96 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 9-chloro-1-cyclopropyl-8-ethoxy-5-methyl-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 155339681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).