9-chloro-8-(cyclobutylmethoxy)-1-cyclopropyl-5-methyl-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid

C22H22ClNO4S — CID 155727216

IUPAC9-chloro-8-(cyclobutylmethoxy)-1-cyclopropyl-5-methyl-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
SMILESCC1Sc2cc(OCC3CCC3)c(Cl)cc2-c2c1cc(C(=O)O)c(=O)n2C1CC1
InChIInChI=1S/C22H22ClNO4S/c1-11-14-7-16(22(26)27)21(25)24(13-5-6-13)20(14)15-8-17(23)18(9-19(15)29-11)28-10-12-3-2-4-12/h7-9,11-13H,2-6,10H2,1H3,(H,26,27)
InChIKeyZLCCDHXSNZNWKO-UHFFFAOYSA-N
MW431.94 g/mol
LogP5.55
Rot. Bonds5

About 9-chloro-8-(cyclobutylmethoxy)-1-cyclopropyl-5-methyl-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid

9-chloro-8-(cyclobutylmethoxy)-1-cyclopropyl-5-methyl-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid (PubChem CID 155727216) has the molecular formula C22H22ClNO4S and a molecular weight of 431.94 g/mol. Its IUPAC name is 9-chloro-8-(cyclobutylmethoxy)-1-cyclopropyl-5-methyl-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name9-chloro-8-(cyclobutylmethoxy)-1-cyclopropyl-5-methyl-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
PubChem CID155727216
Molecular FormulaC22H22ClNO4S
Molecular Weight431.94 g/mol
Exact Mass431.10
IUPAC Name9-chloro-8-(cyclobutylmethoxy)-1-cyclopropyl-5-methyl-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
SMILESCC1Sc2cc(OCC3CCC3)c(Cl)cc2-c2c1cc(C(=O)O)c(=O)n2C1CC1
InChIInChI=1S/C22H22ClNO4S/c1-11-14-7-16(22(26)27)21(25)24(13-5-6-13)20(14)15-8-17(23)18(9-19(15)29-11)28-10-12-3-2-4-12/h7-9,11-13H,2-6,10H2,1H3,(H,26,27)
InChIKeyZLCCDHXSNZNWKO-UHFFFAOYSA-N
XLogP5.55
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.94
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9-chloro-1-cyclobutyl-8-(3-methoxypropoxy)-5-methyl-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
CID 155339793
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-1-cyclopropyl-8-(3-methoxypropoxy)-5-(3-methyloxetan-3-yl)-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
CID 155339758
9-chloro-1-cyclopropyl-2-oxo-8-propan-2-yloxy-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
CID 155353091
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-cyclobutyl-8-(3-methoxypropoxy)-5-methyl-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
CID 155339846
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
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-1-cyclopropyl-8-ethoxy-5-methyl-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate
CID 155339681
9-chloro-1-cyclopropyl-8-(2-ethoxyethoxy)-2,6,6-trioxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
CID 155339715

Frequently Asked Questions

What is the IUPAC name of 9-chloro-8-(cyclobutylmethoxy)-1-cyclopropyl-5-methyl-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid?
The IUPAC name of 9-chloro-8-(cyclobutylmethoxy)-1-cyclopropyl-5-methyl-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid (CID 155727216) is 9-chloro-8-(cyclobutylmethoxy)-1-cyclopropyl-5-methyl-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid.
What is the SMILES notation for 9-chloro-8-(cyclobutylmethoxy)-1-cyclopropyl-5-methyl-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid?
The canonical SMILES for 9-chloro-8-(cyclobutylmethoxy)-1-cyclopropyl-5-methyl-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid is CC1Sc2cc(OCC3CCC3)c(Cl)cc2-c2c1cc(C(=O)O)c(=O)n2C1CC1.
What is the InChIKey of 9-chloro-8-(cyclobutylmethoxy)-1-cyclopropyl-5-methyl-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid?
The InChIKey is ZLCCDHXSNZNWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO4S/c1-11-14-7-16(22(26)27)21(25)24(13-5-6-13)20(14)15-8-17(23)18(9-19(15)29-11)28-10-12-3-2-4-12/h7-9,11-13H,2-6,10H2,1H3,(H,26,27).
What are the key properties of 9-chloro-8-(cyclobutylmethoxy)-1-cyclopropyl-5-methyl-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid?
9-chloro-8-(cyclobutylmethoxy)-1-cyclopropyl-5-methyl-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid has a molecular weight of 431.94 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-8-(cyclobutylmethoxy)-1-cyclopropyl-5-methyl-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 155727216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).