9-chloro-1-cyclopropyl-8-[[(2R)-1,4-dioxan-2-yl]methoxy]-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid

C21H20ClNO6S — CID 155727230

IUPAC9-chloro-1-cyclopropyl-8-[[(2R)-1,4-dioxan-2-yl]methoxy]-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
SMILESO=C(O)c1cc2c(n(C3CC3)c1=O)-c1cc(Cl)c(OC[C@H]3COCCO3)cc1SC2
InChIInChI=1S/C21H20ClNO6S/c22-16-6-14-18(7-17(16)29-9-13-8-27-3-4-28-13)30-10-11-5-15(21(25)26)20(24)23(19(11)14)12-1-2-12/h5-7,12-13H,1-4,8-10H2,(H,25,26)/t13-/m1/s1
InChIKeyWDIDTSLTQZPIQI-CYBMUJFWSA-N
MW449.91 g/mol
LogP3.60
Rot. Bonds5

About 9-chloro-1-cyclopropyl-8-[[(2R)-1,4-dioxan-2-yl]methoxy]-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid

9-chloro-1-cyclopropyl-8-[[(2R)-1,4-dioxan-2-yl]methoxy]-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid (PubChem CID 155727230) has the molecular formula C21H20ClNO6S and a molecular weight of 449.91 g/mol. Its IUPAC name is 9-chloro-1-cyclopropyl-8-[[(2R)-1,4-dioxan-2-yl]methoxy]-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name9-chloro-1-cyclopropyl-8-[[(2R)-1,4-dioxan-2-yl]methoxy]-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
PubChem CID155727230
Molecular FormulaC21H20ClNO6S
Molecular Weight449.91 g/mol
Exact Mass449.07
IUPAC Name9-chloro-1-cyclopropyl-8-[[(2R)-1,4-dioxan-2-yl]methoxy]-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
SMILESO=C(O)c1cc2c(n(C3CC3)c1=O)-c1cc(Cl)c(OC[C@H]3COCCO3)cc1SC2
InChIInChI=1S/C21H20ClNO6S/c22-16-6-14-18(7-17(16)29-9-13-8-27-3-4-28-13)30-10-11-5-15(21(25)26)20(24)23(19(11)14)12-1-2-12/h5-7,12-13H,1-4,8-10H2,(H,25,26)/t13-/m1/s1
InChIKeyWDIDTSLTQZPIQI-CYBMUJFWSA-N
XLogP3.60
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.91
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-1-cyclopropyl-8-[[(2R)-1,4-dioxan-2-yl]methoxy]-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid?
The IUPAC name of 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) is 9-chloro-1-cyclopropyl-8-[[(2R)-1,4-dioxan-2-yl]methoxy]-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid.
What is the SMILES notation for 9-chloro-1-cyclopropyl-8-[[(2R)-1,4-dioxan-2-yl]methoxy]-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid?
The canonical SMILES for 9-chloro-1-cyclopropyl-8-[[(2R)-1,4-dioxan-2-yl]methoxy]-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid is O=C(O)c1cc2c(n(C3CC3)c1=O)-c1cc(Cl)c(OC[C@H]3COCCO3)cc1SC2.
What is the InChIKey of 9-chloro-1-cyclopropyl-8-[[(2R)-1,4-dioxan-2-yl]methoxy]-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid?
The InChIKey is WDIDTSLTQZPIQI-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H20ClNO6S/c22-16-6-14-18(7-17(16)29-9-13-8-27-3-4-28-13)30-10-11-5-15(21(25)26)20(24)23(19(11)14)12-1-2-12/h5-7,12-13H,1-4,8-10H2,(H,25,26)/t13-/m1/s1.
What are the key properties of 9-chloro-1-cyclopropyl-8-[[(2R)-1,4-dioxan-2-yl]methoxy]-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid?
9-chloro-1-cyclopropyl-8-[[(2R)-1,4-dioxan-2-yl]methoxy]-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid has a molecular weight of 449.91 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-1-cyclopropyl-8-[[(2R)-1,4-dioxan-2-yl]methoxy]-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 155727230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).