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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Launch Full Analysis

Related Compounds

propan-2-yl 9-chloro-1-cyclopropyl-8-(oxan-4-ylmethoxy)-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate
CID 155353036
9-chloro-1-cyclopropyl-8-[[(2R)-1,4-dioxan-2-yl]methoxy]-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
CID 155727230
9-chloro-1-cyclopropyl-2-oxo-8-propan-2-yloxy-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
CID 155353091
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
propan-2-yl 9-chloro-8-cyclopentyloxy-1-cyclopropyl-5-methyl-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate
CID 155353081
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-8-(cyclobutylmethoxy)-1-cyclopropyl-5-methyl-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
CID 155727216
ethyl 8,9-dichloro-1-cyclopropyl-2-oxo-5H-chromeno[4,3-b]pyridine-3-carboxylate
CID 156760210
1-cyclopropyl-8-(3-methoxypropoxy)-2-oxo-9-thiophen-3-yl-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
CID 155727237
9-chloro-1-cyclopropyl-8-(3-methoxypropoxy)-5-(3-methyloxetan-3-yl)-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
CID 155339758
3-chloro-4-(oxolan-3-ylmethoxy)benzoic acid
CID 61379805
1-[2,4-dichloro-5-(oxolan-3-ylmethoxy)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409483

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).