propan-2-yl 9-chloro-8-cyclopentyloxy-1-cyclopropyl-5-methyl-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate

C25H28ClNO4S — CID 155353081

IUPACpropan-2-yl 9-chloro-8-cyclopentyloxy-1-cyclopropyl-5-methyl-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cc2c(n(C3CC3)c1=O)-c1cc(Cl)c(OC3CCCC3)cc1SC2C
InChIInChI=1S/C25H28ClNO4S/c1-13(2)30-25(29)19-10-17-14(3)32-22-12-21(31-16-6-4-5-7-16)20(26)11-18(22)23(17)27(24(19)28)15-8-9-15/h10-16H,4-9H2,1-3H3
InChIKeyLZNQDQLRBMASEG-UHFFFAOYSA-N
MW474.02 g/mol
LogP6.56
Rot. Bonds5

About propan-2-yl 9-chloro-8-cyclopentyloxy-1-cyclopropyl-5-methyl-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate

propan-2-yl 9-chloro-8-cyclopentyloxy-1-cyclopropyl-5-methyl-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate (PubChem CID 155353081) has the molecular formula C25H28ClNO4S and a molecular weight of 474.02 g/mol. Its IUPAC name is propan-2-yl 9-chloro-8-cyclopentyloxy-1-cyclopropyl-5-methyl-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 9-chloro-8-cyclopentyloxy-1-cyclopropyl-5-methyl-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate
PubChem CID155353081
Molecular FormulaC25H28ClNO4S
Molecular Weight474.02 g/mol
Exact Mass473.14
IUPAC Namepropan-2-yl 9-chloro-8-cyclopentyloxy-1-cyclopropyl-5-methyl-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cc2c(n(C3CC3)c1=O)-c1cc(Cl)c(OC3CCCC3)cc1SC2C
InChIInChI=1S/C25H28ClNO4S/c1-13(2)30-25(29)19-10-17-14(3)32-22-12-21(31-16-6-4-5-7-16)20(26)11-18(22)23(17)27(24(19)28)15-8-9-15/h10-16H,4-9H2,1-3H3
InChIKeyLZNQDQLRBMASEG-UHFFFAOYSA-N
XLogP6.56
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.02
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 9-chloro-8-cyclopentyloxy-1-cyclopropyl-5-methyl-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate?
The IUPAC name of propan-2-yl 9-chloro-8-cyclopentyloxy-1-cyclopropyl-5-methyl-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate (CID 155353081) is propan-2-yl 9-chloro-8-cyclopentyloxy-1-cyclopropyl-5-methyl-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 9-chloro-8-cyclopentyloxy-1-cyclopropyl-5-methyl-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 9-chloro-8-cyclopentyloxy-1-cyclopropyl-5-methyl-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate is CC(C)OC(=O)c1cc2c(n(C3CC3)c1=O)-c1cc(Cl)c(OC3CCCC3)cc1SC2C.
What is the InChIKey of propan-2-yl 9-chloro-8-cyclopentyloxy-1-cyclopropyl-5-methyl-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate?
The InChIKey is LZNQDQLRBMASEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNO4S/c1-13(2)30-25(29)19-10-17-14(3)32-22-12-21(31-16-6-4-5-7-16)20(26)11-18(22)23(17)27(24(19)28)15-8-9-15/h10-16H,4-9H2,1-3H3.
What are the key properties of propan-2-yl 9-chloro-8-cyclopentyloxy-1-cyclopropyl-5-methyl-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate?
propan-2-yl 9-chloro-8-cyclopentyloxy-1-cyclopropyl-5-methyl-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate has a molecular weight of 474.02 g/mol, XLogP of 6.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 9-chloro-8-cyclopentyloxy-1-cyclopropyl-5-methyl-2-oxo-5H-thiochromeno[4,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 155353081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).