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

C23H17NO3S2 — CID 70692338

IUPAC(3R)-7-(naphthalen-1-ylmethyl)-5-oxo-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CSc2c(-c3cccs3)c(Cc3cccc4ccccc34)cc(=O)n21
InChIInChI=1S/C23H17NO3S2/c25-20-12-16(11-15-7-3-6-14-5-1-2-8-17(14)15)21(19-9-4-10-28-19)22-24(20)18(13-29-22)23(26)27/h1-10,12,18H,11,13H2,(H,26,27)/t18-/m0/s1
InChIKeyVOAXFIDIUKDRFF-SFHVURJKSA-N
MW419.53 g/mol
LogP5.05
Rot. Bonds4

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

(3R)-7-(naphthalen-1-ylmethyl)-5-oxo-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (PubChem CID 70692338) has the molecular formula C23H17NO3S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is (3R)-7-(naphthalen-1-ylmethyl)-5-oxo-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-7-(naphthalen-1-ylmethyl)-5-oxo-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
PubChem CID70692338
Molecular FormulaC23H17NO3S2
Molecular Weight419.53 g/mol
Exact Mass419.06
IUPAC Name(3R)-7-(naphthalen-1-ylmethyl)-5-oxo-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CSc2c(-c3cccs3)c(Cc3cccc4ccccc34)cc(=O)n21
InChIInChI=1S/C23H17NO3S2/c25-20-12-16(11-15-7-3-6-14-5-1-2-8-17(14)15)21(19-9-4-10-28-19)22-24(20)18(13-29-22)23(26)27/h1-10,12,18H,11,13H2,(H,26,27)/t18-/m0/s1
InChIKeyVOAXFIDIUKDRFF-SFHVURJKSA-N
XLogP5.05
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-7-(naphthalen-1-ylmethyl)-5-oxo-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The IUPAC name of (3R)-7-(naphthalen-1-ylmethyl)-5-oxo-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (CID 70692338) is (3R)-7-(naphthalen-1-ylmethyl)-5-oxo-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.
What is the SMILES notation for (3R)-7-(naphthalen-1-ylmethyl)-5-oxo-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The canonical SMILES for (3R)-7-(naphthalen-1-ylmethyl)-5-oxo-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is O=C(O)[C@@H]1CSc2c(-c3cccs3)c(Cc3cccc4ccccc34)cc(=O)n21.
What is the InChIKey of (3R)-7-(naphthalen-1-ylmethyl)-5-oxo-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The InChIKey is VOAXFIDIUKDRFF-SFHVURJKSA-N. The full InChI is InChI=1S/C23H17NO3S2/c25-20-12-16(11-15-7-3-6-14-5-1-2-8-17(14)15)21(19-9-4-10-28-19)22-24(20)18(13-29-22)23(26)27/h1-10,12,18H,11,13H2,(H,26,27)/t18-/m0/s1.
What are the key properties of (3R)-7-(naphthalen-1-ylmethyl)-5-oxo-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
(3R)-7-(naphthalen-1-ylmethyl)-5-oxo-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid has a molecular weight of 419.53 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-(naphthalen-1-ylmethyl)-5-oxo-8-thiophen-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 70692338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).