propan-2-yl 9-chloro-1-cyclopropyl-2-oxo-8-(oxolan-3-ylmethoxy)-5H-thiochromeno[4,3-b]pyridine-3-carboxylate

C24H26ClNO5S — CID 155353033

IUPACpropan-2-yl 9-chloro-1-cyclopropyl-2-oxo-8-(oxolan-3-ylmethoxy)-5H-thiochromeno[4,3-b]pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cc2c(n(C3CC3)c1=O)-c1cc(Cl)c(OCC3CCOC3)cc1SC2
InChIInChI=1S/C24H26ClNO5S/c1-13(2)31-24(28)18-7-15-12-32-21-9-20(30-11-14-5-6-29-10-14)19(25)8-17(21)22(15)26(23(18)27)16-3-4-16/h7-9,13-14,16H,3-6,10-12H2,1-2H3
InChIKeyKWOJURBQLOXPLX-UHFFFAOYSA-N
MW475.99 g/mol
LogP5.09
Rot. Bonds6

About propan-2-yl 9-chloro-1-cyclopropyl-2-oxo-8-(oxolan-3-ylmethoxy)-5H-thiochromeno[4,3-b]pyridine-3-carboxylate

propan-2-yl 9-chloro-1-cyclopropyl-2-oxo-8-(oxolan-3-ylmethoxy)-5H-thiochromeno[4,3-b]pyridine-3-carboxylate (PubChem CID 155353033) has the molecular formula C24H26ClNO5S and a molecular weight of 475.99 g/mol. Its IUPAC name is propan-2-yl 9-chloro-1-cyclopropyl-2-oxo-8-(oxolan-3-ylmethoxy)-5H-thiochromeno[4,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 9-chloro-1-cyclopropyl-2-oxo-8-(oxolan-3-ylmethoxy)-5H-thiochromeno[4,3-b]pyridine-3-carboxylate
PubChem CID155353033
Molecular FormulaC24H26ClNO5S
Molecular Weight475.99 g/mol
Exact Mass475.12
IUPAC Namepropan-2-yl 9-chloro-1-cyclopropyl-2-oxo-8-(oxolan-3-ylmethoxy)-5H-thiochromeno[4,3-b]pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cc2c(n(C3CC3)c1=O)-c1cc(Cl)c(OCC3CCOC3)cc1SC2
InChIInChI=1S/C24H26ClNO5S/c1-13(2)31-24(28)18-7-15-12-32-21-9-20(30-11-14-5-6-29-10-14)19(25)8-17(21)22(15)26(23(18)27)16-3-4-16/h7-9,13-14,16H,3-6,10-12H2,1-2H3
InChIKeyKWOJURBQLOXPLX-UHFFFAOYSA-N
XLogP5.09
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.99
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 9-chloro-1-cyclopropyl-2-oxo-8-(oxolan-3-ylmethoxy)-5H-thiochromeno[4,3-b]pyridine-3-carboxylate?
The IUPAC name of propan-2-yl 9-chloro-1-cyclopropyl-2-oxo-8-(oxolan-3-ylmethoxy)-5H-thiochromeno[4,3-b]pyridine-3-carboxylate (CID 155353033) is propan-2-yl 9-chloro-1-cyclopropyl-2-oxo-8-(oxolan-3-ylmethoxy)-5H-thiochromeno[4,3-b]pyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 9-chloro-1-cyclopropyl-2-oxo-8-(oxolan-3-ylmethoxy)-5H-thiochromeno[4,3-b]pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 9-chloro-1-cyclopropyl-2-oxo-8-(oxolan-3-ylmethoxy)-5H-thiochromeno[4,3-b]pyridine-3-carboxylate is CC(C)OC(=O)c1cc2c(n(C3CC3)c1=O)-c1cc(Cl)c(OCC3CCOC3)cc1SC2.
What is the InChIKey of propan-2-yl 9-chloro-1-cyclopropyl-2-oxo-8-(oxolan-3-ylmethoxy)-5H-thiochromeno[4,3-b]pyridine-3-carboxylate?
The InChIKey is KWOJURBQLOXPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO5S/c1-13(2)31-24(28)18-7-15-12-32-21-9-20(30-11-14-5-6-29-10-14)19(25)8-17(21)22(15)26(23(18)27)16-3-4-16/h7-9,13-14,16H,3-6,10-12H2,1-2H3.
What are the key properties of propan-2-yl 9-chloro-1-cyclopropyl-2-oxo-8-(oxolan-3-ylmethoxy)-5H-thiochromeno[4,3-b]pyridine-3-carboxylate?
propan-2-yl 9-chloro-1-cyclopropyl-2-oxo-8-(oxolan-3-ylmethoxy)-5H-thiochromeno[4,3-b]pyridine-3-carboxylate has a molecular weight of 475.99 g/mol, XLogP of 5.09, 6 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-2-oxo-8-(oxolan-3-ylmethoxy)-5H-thiochromeno[4,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 155353033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).