8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2-thiophen-3-yl-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

C26H19NO3S2 — CID 46901429

IUPAC8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2-thiophen-3-yl-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESO=C(O)c1c(-c2ccsc2)sc2c(C3CC3)c(Cc3cccc4ccccc34)cc(=O)n12
InChIInChI=1S/C26H19NO3S2/c28-21-13-19(12-17-6-3-5-15-4-1-2-7-20(15)17)22(16-8-9-16)25-27(21)23(26(29)30)24(32-25)18-10-11-31-14-18/h1-7,10-11,13-14,16H,8-9,12H2,(H,29,30)
InChIKeyXOOAFHPHYHADMR-UHFFFAOYSA-N
MW457.58 g/mol
LogP6.41
Rot. Bonds5

About 8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2-thiophen-3-yl-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2-thiophen-3-yl-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (PubChem CID 46901429) has the molecular formula C26H19NO3S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2-thiophen-3-yl-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2-thiophen-3-yl-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
PubChem CID46901429
Molecular FormulaC26H19NO3S2
Molecular Weight457.58 g/mol
Exact Mass457.08
IUPAC Name8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2-thiophen-3-yl-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESO=C(O)c1c(-c2ccsc2)sc2c(C3CC3)c(Cc3cccc4ccccc34)cc(=O)n12
InChIInChI=1S/C26H19NO3S2/c28-21-13-19(12-17-6-3-5-15-4-1-2-7-20(15)17)22(16-8-9-16)25-27(21)23(26(29)30)24(32-25)18-10-11-31-14-18/h1-7,10-11,13-14,16H,8-9,12H2,(H,29,30)
InChIKeyXOOAFHPHYHADMR-UHFFFAOYSA-N
XLogP6.41
TPSA58.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.58
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2-thiophen-3-yl-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The IUPAC name of 8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2-thiophen-3-yl-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (CID 46901429) is 8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2-thiophen-3-yl-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.
What is the SMILES notation for 8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2-thiophen-3-yl-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The canonical SMILES for 8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2-thiophen-3-yl-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is O=C(O)c1c(-c2ccsc2)sc2c(C3CC3)c(Cc3cccc4ccccc34)cc(=O)n12.
What is the InChIKey of 8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2-thiophen-3-yl-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The InChIKey is XOOAFHPHYHADMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19NO3S2/c28-21-13-19(12-17-6-3-5-15-4-1-2-7-20(15)17)22(16-8-9-16)25-27(21)23(26(29)30)24(32-25)18-10-11-31-14-18/h1-7,10-11,13-14,16H,8-9,12H2,(H,29,30).
What are the key properties of 8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2-thiophen-3-yl-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2-thiophen-3-yl-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid has a molecular weight of 457.58 g/mol, XLogP of 6.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropyl-7-(naphthalen-1-ylmethyl)-5-oxo-2-thiophen-3-yl-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 46901429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).