lithium 8-(1,3-benzodioxol-5-yl)-2-(3-methylphenyl)-6-(morpholin-4-ylmethyl)-7-(naphthalen-1-yloxymethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate

C38H31LiN2O7S — CID 70688157

IUPAClithium 8-(1,3-benzodioxol-5-yl)-2-(3-methylphenyl)-6-(morpholin-4-ylmethyl)-7-(naphthalen-1-yloxymethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
SMILESCc1cccc(-c2sc3c(-c4ccc5c(c4)OCO5)c(COc4cccc5ccccc45)c(CN4CCOCC4)c(=O)n3c2C(=O)[O-])c1.[Li+]
InChIInChI=1S/C38H32N2O7S.Li/c1-23-6-4-9-26(18-23)35-34(38(42)43)40-36(41)28(20-39-14-16-44-17-15-39)29(21-45-30-11-5-8-24-7-2-3-10-27(24)30)33(37(40)48-35)25-12-13-31-32(19-25)47-22-46-31;/h2-13,18-19H,14-17,20-22H2,1H3,(H,42,43);/q;+1/p-1
InChIKeyLSTHIPYRAHXCSQ-UHFFFAOYSA-M
MW666.68 g/mol
LogP2.66
Rot. Bonds8

About lithium 8-(1,3-benzodioxol-5-yl)-2-(3-methylphenyl)-6-(morpholin-4-ylmethyl)-7-(naphthalen-1-yloxymethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate

lithium 8-(1,3-benzodioxol-5-yl)-2-(3-methylphenyl)-6-(morpholin-4-ylmethyl)-7-(naphthalen-1-yloxymethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate (PubChem CID 70688157) has the molecular formula C38H31LiN2O7S and a molecular weight of 666.68 g/mol. Its IUPAC name is lithium 8-(1,3-benzodioxol-5-yl)-2-(3-methylphenyl)-6-(morpholin-4-ylmethyl)-7-(naphthalen-1-yloxymethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate.

Molecular Properties

Compound Namelithium 8-(1,3-benzodioxol-5-yl)-2-(3-methylphenyl)-6-(morpholin-4-ylmethyl)-7-(naphthalen-1-yloxymethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
PubChem CID70688157
Molecular FormulaC38H31LiN2O7S
Molecular Weight666.68 g/mol
Exact Mass666.20
IUPAC Namelithium 8-(1,3-benzodioxol-5-yl)-2-(3-methylphenyl)-6-(morpholin-4-ylmethyl)-7-(naphthalen-1-yloxymethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
SMILESCc1cccc(-c2sc3c(-c4ccc5c(c4)OCO5)c(COc4cccc5ccccc45)c(CN4CCOCC4)c(=O)n3c2C(=O)[O-])c1.[Li+]
InChIInChI=1S/C38H32N2O7S.Li/c1-23-6-4-9-26(18-23)35-34(38(42)43)40-36(41)28(20-39-14-16-44-17-15-39)29(21-45-30-11-5-8-24-7-2-3-10-27(24)30)33(37(40)48-35)25-12-13-31-32(19-25)47-22-46-31;/h2-13,18-19H,14-17,20-22H2,1H3,(H,42,43);/q;+1/p-1
InChIKeyLSTHIPYRAHXCSQ-UHFFFAOYSA-M
XLogP2.66
TPSA101.77 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.68
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze lithium 8-(1,3-benzodioxol-5-yl)-2-(3-methylphenyl)-6-(morpholin-4-ylmethyl)-7-(naphthalen-1-yloxymethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium 8-(1,3-benzodioxol-5-yl)-2-(3-methylphenyl)-6-(morpholin-4-ylmethyl)-7-(naphthalen-1-yloxymethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?
The IUPAC name of lithium 8-(1,3-benzodioxol-5-yl)-2-(3-methylphenyl)-6-(morpholin-4-ylmethyl)-7-(naphthalen-1-yloxymethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate (CID 70688157) is lithium 8-(1,3-benzodioxol-5-yl)-2-(3-methylphenyl)-6-(morpholin-4-ylmethyl)-7-(naphthalen-1-yloxymethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate.
What is the SMILES notation for lithium 8-(1,3-benzodioxol-5-yl)-2-(3-methylphenyl)-6-(morpholin-4-ylmethyl)-7-(naphthalen-1-yloxymethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?
The canonical SMILES for lithium 8-(1,3-benzodioxol-5-yl)-2-(3-methylphenyl)-6-(morpholin-4-ylmethyl)-7-(naphthalen-1-yloxymethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate is Cc1cccc(-c2sc3c(-c4ccc5c(c4)OCO5)c(COc4cccc5ccccc45)c(CN4CCOCC4)c(=O)n3c2C(=O)[O-])c1.[Li+].
What is the InChIKey of lithium 8-(1,3-benzodioxol-5-yl)-2-(3-methylphenyl)-6-(morpholin-4-ylmethyl)-7-(naphthalen-1-yloxymethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?
The InChIKey is LSTHIPYRAHXCSQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H32N2O7S.Li/c1-23-6-4-9-26(18-23)35-34(38(42)43)40-36(41)28(20-39-14-16-44-17-15-39)29(21-45-30-11-5-8-24-7-2-3-10-27(24)30)33(37(40)48-35)25-12-13-31-32(19-25)47-22-46-31;/h2-13,18-19H,14-17,20-22H2,1H3,(H,42,43);/q;+1/p-1.
What are the key properties of lithium 8-(1,3-benzodioxol-5-yl)-2-(3-methylphenyl)-6-(morpholin-4-ylmethyl)-7-(naphthalen-1-yloxymethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?
lithium 8-(1,3-benzodioxol-5-yl)-2-(3-methylphenyl)-6-(morpholin-4-ylmethyl)-7-(naphthalen-1-yloxymethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate has a molecular weight of 666.68 g/mol, XLogP of 2.66, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 8-(1,3-benzodioxol-5-yl)-2-(3-methylphenyl)-6-(morpholin-4-ylmethyl)-7-(naphthalen-1-yloxymethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate is sourced from PubChem (CID 70688157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).