ethyl 4-(3-methoxyphenyl)-2-oxo-1H-[1]benzothiolo[3,2-b]pyridine-3-carboxylate

C21H17NO4S — CID 118156082

IUPACethyl 4-(3-methoxyphenyl)-2-oxo-1H-[1]benzothiolo[3,2-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccc(OC)c2)c2sc3ccccc3c2[nH]c1=O
InChIInChI=1S/C21H17NO4S/c1-3-26-21(24)17-16(12-7-6-8-13(11-12)25-2)19-18(22-20(17)23)14-9-4-5-10-15(14)27-19/h4-11H,3H2,1-2H3,(H,22,23)
InChIKeyVNYKYNABOUTKLW-UHFFFAOYSA-N
MW379.44 g/mol
LogP4.60
Rot. Bonds4

About ethyl 4-(3-methoxyphenyl)-2-oxo-1H-[1]benzothiolo[3,2-b]pyridine-3-carboxylate

ethyl 4-(3-methoxyphenyl)-2-oxo-1H-[1]benzothiolo[3,2-b]pyridine-3-carboxylate (PubChem CID 118156082) has the molecular formula C21H17NO4S and a molecular weight of 379.44 g/mol. Its IUPAC name is ethyl 4-(3-methoxyphenyl)-2-oxo-1H-[1]benzothiolo[3,2-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-methoxyphenyl)-2-oxo-1H-[1]benzothiolo[3,2-b]pyridine-3-carboxylate
PubChem CID118156082
Molecular FormulaC21H17NO4S
Molecular Weight379.44 g/mol
Exact Mass379.09
IUPAC Nameethyl 4-(3-methoxyphenyl)-2-oxo-1H-[1]benzothiolo[3,2-b]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccc(OC)c2)c2sc3ccccc3c2[nH]c1=O
InChIInChI=1S/C21H17NO4S/c1-3-26-21(24)17-16(12-7-6-8-13(11-12)25-2)19-18(22-20(17)23)14-9-4-5-10-15(14)27-19/h4-11H,3H2,1-2H3,(H,22,23)
InChIKeyVNYKYNABOUTKLW-UHFFFAOYSA-N
XLogP4.60
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-oxo-1H-[1]benzothiolo[3,2-b]pyridine-2-carboxylate
CID 10564172
ethyl 6-(3-methoxyphenyl)-2-oxo-1H-pyridine-3-carboxylate
CID 66490254
ethyl 7-methoxy-4-oxo-2-(3-propan-2-yloxyphenyl)-1H-quinoline-3-carboxylate
CID 71453508
ethyl 2,4-dihydroxy-6-(3-methoxyphenyl)benzoate
CID 10779697
3-ethoxycarbonyl-2-(3-methoxyphenyl)benzoic acid
CID 169449752
ethyl 4-(2-fluoro-3-methoxyphenyl)-2-oxo-1,5-dihydropyrido[3,2-b]indole-3-carboxylate
CID 118140270
ethyl 2-amino-5-(3-methoxyphenyl)-1H-pyrrole-3-carboxylate
CID 23282732
ethyl 2-(4-methoxyphenyl)-4-oxo-1H-quinoline-3-carboxylate
CID 3022167
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-[1]benzothiolo[3,2-b]pyrrol-2-yl] ethyl carbonate
CID 57117203
ethyl 5-(3-methoxyphenyl)-1H-imidazole-2-carboxylate
CID 116883542
ethyl 2-amino-5-(3-methoxyphenyl)-4-oxo-3H-pyrido[2,3-d]pyrimidine-7-carboxylate
CID 137290035
ethyl 3-(3-bromophenyl)-5-methyl-1-benzothiophene-2-carboxylate
CID 135027677

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-methoxyphenyl)-2-oxo-1H-[1]benzothiolo[3,2-b]pyridine-3-carboxylate?
The IUPAC name of ethyl 4-(3-methoxyphenyl)-2-oxo-1H-[1]benzothiolo[3,2-b]pyridine-3-carboxylate (CID 118156082) is ethyl 4-(3-methoxyphenyl)-2-oxo-1H-[1]benzothiolo[3,2-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-(3-methoxyphenyl)-2-oxo-1H-[1]benzothiolo[3,2-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-(3-methoxyphenyl)-2-oxo-1H-[1]benzothiolo[3,2-b]pyridine-3-carboxylate is CCOC(=O)c1c(-c2cccc(OC)c2)c2sc3ccccc3c2[nH]c1=O.
What is the InChIKey of ethyl 4-(3-methoxyphenyl)-2-oxo-1H-[1]benzothiolo[3,2-b]pyridine-3-carboxylate?
The InChIKey is VNYKYNABOUTKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4S/c1-3-26-21(24)17-16(12-7-6-8-13(11-12)25-2)19-18(22-20(17)23)14-9-4-5-10-15(14)27-19/h4-11H,3H2,1-2H3,(H,22,23).
What are the key properties of ethyl 4-(3-methoxyphenyl)-2-oxo-1H-[1]benzothiolo[3,2-b]pyridine-3-carboxylate?
ethyl 4-(3-methoxyphenyl)-2-oxo-1H-[1]benzothiolo[3,2-b]pyridine-3-carboxylate has a molecular weight of 379.44 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-methoxyphenyl)-2-oxo-1H-[1]benzothiolo[3,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 118156082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).