9-chloro-1-cyclopropyl-2-oxo-8-propan-2-yloxy-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid

C19H18ClNO4S — CID 155353091

IUPAC9-chloro-1-cyclopropyl-2-oxo-8-propan-2-yloxy-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
SMILESCC(C)Oc1cc2c(cc1Cl)-c1c(cc(C(=O)O)c(=O)n1C1CC1)CS2
InChIInChI=1S/C19H18ClNO4S/c1-9(2)25-15-7-16-12(6-14(15)20)17-10(8-26-16)5-13(19(23)24)18(22)21(17)11-3-4-11/h5-7,9,11H,3-4,8H2,1-2H3,(H,23,24)
InChIKeyMXKVQGOFCSINEM-UHFFFAOYSA-N
MW391.88 g/mol
LogP4.59
Rot. Bonds4

About 9-chloro-1-cyclopropyl-2-oxo-8-propan-2-yloxy-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid

9-chloro-1-cyclopropyl-2-oxo-8-propan-2-yloxy-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid (PubChem CID 155353091) has the molecular formula C19H18ClNO4S and a molecular weight of 391.88 g/mol. Its IUPAC name is 9-chloro-1-cyclopropyl-2-oxo-8-propan-2-yloxy-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name9-chloro-1-cyclopropyl-2-oxo-8-propan-2-yloxy-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
PubChem CID155353091
Molecular FormulaC19H18ClNO4S
Molecular Weight391.88 g/mol
Exact Mass391.06
IUPAC Name9-chloro-1-cyclopropyl-2-oxo-8-propan-2-yloxy-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid
SMILESCC(C)Oc1cc2c(cc1Cl)-c1c(cc(C(=O)O)c(=O)n1C1CC1)CS2
InChIInChI=1S/C19H18ClNO4S/c1-9(2)25-15-7-16-12(6-14(15)20)17-10(8-26-16)5-13(19(23)24)18(22)21(17)11-3-4-11/h5-7,9,11H,3-4,8H2,1-2H3,(H,23,24)
InChIKeyMXKVQGOFCSINEM-UHFFFAOYSA-N
XLogP4.59
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-1-cyclopropyl-2-oxo-8-propan-2-yloxy-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid?
The IUPAC name of 9-chloro-1-cyclopropyl-2-oxo-8-propan-2-yloxy-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid (CID 155353091) is 9-chloro-1-cyclopropyl-2-oxo-8-propan-2-yloxy-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid.
What is the SMILES notation for 9-chloro-1-cyclopropyl-2-oxo-8-propan-2-yloxy-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid?
The canonical SMILES for 9-chloro-1-cyclopropyl-2-oxo-8-propan-2-yloxy-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid is CC(C)Oc1cc2c(cc1Cl)-c1c(cc(C(=O)O)c(=O)n1C1CC1)CS2.
What is the InChIKey of 9-chloro-1-cyclopropyl-2-oxo-8-propan-2-yloxy-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid?
The InChIKey is MXKVQGOFCSINEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO4S/c1-9(2)25-15-7-16-12(6-14(15)20)17-10(8-26-16)5-13(19(23)24)18(22)21(17)11-3-4-11/h5-7,9,11H,3-4,8H2,1-2H3,(H,23,24).
What are the key properties of 9-chloro-1-cyclopropyl-2-oxo-8-propan-2-yloxy-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid?
9-chloro-1-cyclopropyl-2-oxo-8-propan-2-yloxy-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid has a molecular weight of 391.88 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-1-cyclopropyl-2-oxo-8-propan-2-yloxy-5H-thiochromeno[4,3-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 155353091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).