1-methyl-4-oxo-[1]benzothiolo[3,2-b]pyridine-2-carboxylic acid

C13H9NO3S — CID 10825168

IUPAC1-methyl-4-oxo-[1]benzothiolo[3,2-b]pyridine-2-carboxylic acid
SMILESCn1c(C(=O)O)cc(=O)c2sc3ccccc3c21
InChIInChI=1S/C13H9NO3S/c1-14-8(13(16)17)6-9(15)12-11(14)7-4-2-3-5-10(7)18-12/h2-6H,1H3,(H,16,17)
InChIKeyKGHCXLIOASMGED-UHFFFAOYSA-N
MW259.29 g/mol
LogP2.45
Rot. Bonds1

About 1-methyl-4-oxo-[1]benzothiolo[3,2-b]pyridine-2-carboxylic acid

1-methyl-4-oxo-[1]benzothiolo[3,2-b]pyridine-2-carboxylic acid (PubChem CID 10825168) has the molecular formula C13H9NO3S and a molecular weight of 259.29 g/mol. Its IUPAC name is 1-methyl-4-oxo-[1]benzothiolo[3,2-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-oxo-[1]benzothiolo[3,2-b]pyridine-2-carboxylic acid
PubChem CID10825168
Molecular FormulaC13H9NO3S
Molecular Weight259.29 g/mol
Exact Mass259.03
IUPAC Name1-methyl-4-oxo-[1]benzothiolo[3,2-b]pyridine-2-carboxylic acid
SMILESCn1c(C(=O)O)cc(=O)c2sc3ccccc3c21
InChIInChI=1S/C13H9NO3S/c1-14-8(13(16)17)6-9(15)12-11(14)7-4-2-3-5-10(7)18-12/h2-6H,1H3,(H,16,17)
InChIKeyKGHCXLIOASMGED-UHFFFAOYSA-N
XLogP2.45
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-4-oxo-8-propan-2-ylquinoline-2-carboxylic acid
CID 82244120
7-hydroxy-1-methyl-[1]benzothiolo[3,2-b]pyrrole-2-carboxylic acid
CID 115007566
15-methyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 134472332
10-methyl-2-(10-methyl-[1]benzothiolo[3,2-b]indol-2-yl)-[1]benzothiolo[3,2-b]indole
CID 118530651
5,21-dimethyl-16,32-dioxa-13,29-dithia-5,21-diazanonacyclo[17.13.0.03,17.04,15.06,14.07,12.020,31.022,30.023,28]dotriaconta-1(19),2,4(15),6(14),7,9,11,17,20(31),22(30),23,25,27-tridecaene
CID 163555895
5-hydroxy-1,4-dimethylpyrrolo[3,2-b]indole-2-carboxylic acid
CID 115007397
1-(3-methyl-[1]benzothiolo[2,3-b]pyrrol-2-yl)ethanone
CID 15915012
4-hydroxy-1-methyl-3-(2,2,2-trifluoroacetyl)-[1]benzothiolo[3,2-h]quinolin-2-one
CID 166464994
1-methyl-4-oxo-6-phenoxyquinoline-2-carboxylic acid
CID 82251488
11-methyl-9,14-dithia-11-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,15,17,19-octaen-12-one
CID 11716756
ethyl 4-oxo-1H-[1]benzothiolo[3,2-b]pyridine-2-carboxylate
CID 10564172
2-methylprop-2-enoic acid;thioxanthen-9-one
CID 174860771

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-oxo-[1]benzothiolo[3,2-b]pyridine-2-carboxylic acid?
The IUPAC name of 1-methyl-4-oxo-[1]benzothiolo[3,2-b]pyridine-2-carboxylic acid (CID 10825168) is 1-methyl-4-oxo-[1]benzothiolo[3,2-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 1-methyl-4-oxo-[1]benzothiolo[3,2-b]pyridine-2-carboxylic acid?
The canonical SMILES for 1-methyl-4-oxo-[1]benzothiolo[3,2-b]pyridine-2-carboxylic acid is Cn1c(C(=O)O)cc(=O)c2sc3ccccc3c21.
What is the InChIKey of 1-methyl-4-oxo-[1]benzothiolo[3,2-b]pyridine-2-carboxylic acid?
The InChIKey is KGHCXLIOASMGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3S/c1-14-8(13(16)17)6-9(15)12-11(14)7-4-2-3-5-10(7)18-12/h2-6H,1H3,(H,16,17).
What are the key properties of 1-methyl-4-oxo-[1]benzothiolo[3,2-b]pyridine-2-carboxylic acid?
1-methyl-4-oxo-[1]benzothiolo[3,2-b]pyridine-2-carboxylic acid has a molecular weight of 259.29 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-oxo-[1]benzothiolo[3,2-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 10825168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).