3-(2-cyclopropyl-4-methoxyphenyl)-6-hydroxy-2-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[3,2-c]pyridin-1-one

C25H20N2O4S — CID 170543337

IUPAC3-(2-cyclopropyl-4-methoxyphenyl)-6-hydroxy-2-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[3,2-c]pyridin-1-one
SMILESCOc1ccc(-c2cc3sc4c(O)cccc4c3c(=O)n2Cc2cnco2)c(C2CC2)c1
InChIInChI=1S/C25H20N2O4S/c1-30-15-7-8-17(19(9-15)14-5-6-14)20-10-22-23(18-3-2-4-21(28)24(18)32-22)25(29)27(20)12-16-11-26-13-31-16/h2-4,7-11,13-14,28H,5-6,12H2,1H3
InChIKeyHMBXPCZKGUMNDG-UHFFFAOYSA-N
MW444.51 g/mol
LogP5.51
Rot. Bonds5

About 3-(2-cyclopropyl-4-methoxyphenyl)-6-hydroxy-2-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[3,2-c]pyridin-1-one

3-(2-cyclopropyl-4-methoxyphenyl)-6-hydroxy-2-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[3,2-c]pyridin-1-one (PubChem CID 170543337) has the molecular formula C25H20N2O4S and a molecular weight of 444.51 g/mol. Its IUPAC name is 3-(2-cyclopropyl-4-methoxyphenyl)-6-hydroxy-2-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[3,2-c]pyridin-1-one.

Molecular Properties

Compound Name3-(2-cyclopropyl-4-methoxyphenyl)-6-hydroxy-2-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[3,2-c]pyridin-1-one
PubChem CID170543337
Molecular FormulaC25H20N2O4S
Molecular Weight444.51 g/mol
Exact Mass444.11
IUPAC Name3-(2-cyclopropyl-4-methoxyphenyl)-6-hydroxy-2-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[3,2-c]pyridin-1-one
SMILESCOc1ccc(-c2cc3sc4c(O)cccc4c3c(=O)n2Cc2cnco2)c(C2CC2)c1
InChIInChI=1S/C25H20N2O4S/c1-30-15-7-8-17(19(9-15)14-5-6-14)20-10-22-23(18-3-2-4-21(28)24(18)32-22)25(29)27(20)12-16-11-26-13-31-16/h2-4,7-11,13-14,28H,5-6,12H2,1H3
InChIKeyHMBXPCZKGUMNDG-UHFFFAOYSA-N
XLogP5.51
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopropyl-4-methoxyphenyl)-6-hydroxy-2-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[3,2-c]pyridin-1-one?
The IUPAC name of 3-(2-cyclopropyl-4-methoxyphenyl)-6-hydroxy-2-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[3,2-c]pyridin-1-one (CID 170543337) is 3-(2-cyclopropyl-4-methoxyphenyl)-6-hydroxy-2-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[3,2-c]pyridin-1-one.
What is the SMILES notation for 3-(2-cyclopropyl-4-methoxyphenyl)-6-hydroxy-2-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[3,2-c]pyridin-1-one?
The canonical SMILES for 3-(2-cyclopropyl-4-methoxyphenyl)-6-hydroxy-2-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[3,2-c]pyridin-1-one is COc1ccc(-c2cc3sc4c(O)cccc4c3c(=O)n2Cc2cnco2)c(C2CC2)c1.
What is the InChIKey of 3-(2-cyclopropyl-4-methoxyphenyl)-6-hydroxy-2-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[3,2-c]pyridin-1-one?
The InChIKey is HMBXPCZKGUMNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O4S/c1-30-15-7-8-17(19(9-15)14-5-6-14)20-10-22-23(18-3-2-4-21(28)24(18)32-22)25(29)27(20)12-16-11-26-13-31-16/h2-4,7-11,13-14,28H,5-6,12H2,1H3.
What are the key properties of 3-(2-cyclopropyl-4-methoxyphenyl)-6-hydroxy-2-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[3,2-c]pyridin-1-one?
3-(2-cyclopropyl-4-methoxyphenyl)-6-hydroxy-2-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[3,2-c]pyridin-1-one has a molecular weight of 444.51 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopropyl-4-methoxyphenyl)-6-hydroxy-2-(1,3-oxazol-5-ylmethyl)-[1]benzothiolo[3,2-c]pyridin-1-one is sourced from PubChem (CID 170543337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).