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

C25H28ClNO5S — CID 155353036

IUPACpropan-2-yl 9-chloro-1-cyclopropyl-8-(oxan-4-ylmethoxy)-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cc2c(n(C3CC3)c1=O)-c1cc(Cl)c(OCC3CCOCC3)cc1SC2
InChIInChI=1S/C25H28ClNO5S/c1-14(2)32-25(29)19-9-16-13-33-22-11-21(31-12-15-5-7-30-8-6-15)20(26)10-18(22)23(16)27(24(19)28)17-3-4-17/h9-11,14-15,17H,3-8,12-13H2,1-2H3
InChIKeyFNAORZAYUSAQPA-UHFFFAOYSA-N
MW490.02 g/mol
LogP5.48
Rot. Bonds6

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

propan-2-yl 9-chloro-1-cyclopropyl-8-(oxan-4-ylmethoxy)-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate (PubChem CID 155353036) has the molecular formula C25H28ClNO5S and a molecular weight of 490.02 g/mol. Its IUPAC name is propan-2-yl 9-chloro-1-cyclopropyl-8-(oxan-4-ylmethoxy)-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 9-chloro-1-cyclopropyl-8-(oxan-4-ylmethoxy)-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate
PubChem CID155353036
Molecular FormulaC25H28ClNO5S
Molecular Weight490.02 g/mol
Exact Mass489.14
IUPAC Namepropan-2-yl 9-chloro-1-cyclopropyl-8-(oxan-4-ylmethoxy)-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cc2c(n(C3CC3)c1=O)-c1cc(Cl)c(OCC3CCOCC3)cc1SC2
InChIInChI=1S/C25H28ClNO5S/c1-14(2)32-25(29)19-9-16-13-33-22-11-21(31-12-15-5-7-30-8-6-15)20(26)10-18(22)23(16)27(24(19)28)17-3-4-17/h9-11,14-15,17H,3-8,12-13H2,1-2H3
InChIKeyFNAORZAYUSAQPA-UHFFFAOYSA-N
XLogP5.48
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.02
LogP ≤ 55.48
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-8-(oxan-4-ylmethoxy)-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate?
The IUPAC name of propan-2-yl 9-chloro-1-cyclopropyl-8-(oxan-4-ylmethoxy)-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate (CID 155353036) is propan-2-yl 9-chloro-1-cyclopropyl-8-(oxan-4-ylmethoxy)-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 9-chloro-1-cyclopropyl-8-(oxan-4-ylmethoxy)-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 9-chloro-1-cyclopropyl-8-(oxan-4-ylmethoxy)-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate is CC(C)OC(=O)c1cc2c(n(C3CC3)c1=O)-c1cc(Cl)c(OCC3CCOCC3)cc1SC2.
What is the InChIKey of propan-2-yl 9-chloro-1-cyclopropyl-8-(oxan-4-ylmethoxy)-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate?
The InChIKey is FNAORZAYUSAQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNO5S/c1-14(2)32-25(29)19-9-16-13-33-22-11-21(31-12-15-5-7-30-8-6-15)20(26)10-18(22)23(16)27(24(19)28)17-3-4-17/h9-11,14-15,17H,3-8,12-13H2,1-2H3.
What are the key properties of propan-2-yl 9-chloro-1-cyclopropyl-8-(oxan-4-ylmethoxy)-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate?
propan-2-yl 9-chloro-1-cyclopropyl-8-(oxan-4-ylmethoxy)-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate has a molecular weight of 490.02 g/mol, XLogP of 5.48, 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-8-(oxan-4-ylmethoxy)-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 155353036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).