1-(2-ethoxy-2-oxoethyl)sulfanylisoquinoline-3-carboxylic acid

C14H13NO4S — CID 43618238

IUPAC1-(2-ethoxy-2-oxoethyl)sulfanylisoquinoline-3-carboxylic acid
SMILESCCOC(=O)CSc1nc(C(=O)O)cc2ccccc12
InChIInChI=1S/C14H13NO4S/c1-2-19-12(16)8-20-13-10-6-4-3-5-9(10)7-11(15-13)14(17)18/h3-7H,2,8H2,1H3,(H,17,18)
InChIKeyGXXKEXCONOXBAN-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.59
Rot. Bonds5

About 1-(2-ethoxy-2-oxoethyl)sulfanylisoquinoline-3-carboxylic acid

1-(2-ethoxy-2-oxoethyl)sulfanylisoquinoline-3-carboxylic acid (PubChem CID 43618238) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is 1-(2-ethoxy-2-oxoethyl)sulfanylisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethoxy-2-oxoethyl)sulfanylisoquinoline-3-carboxylic acid
PubChem CID43618238
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Name1-(2-ethoxy-2-oxoethyl)sulfanylisoquinoline-3-carboxylic acid
SMILESCCOC(=O)CSc1nc(C(=O)O)cc2ccccc12
InChIInChI=1S/C14H13NO4S/c1-2-19-12(16)8-20-13-10-6-4-3-5-9(10)7-11(15-13)14(17)18/h3-7H,2,8H2,1H3,(H,17,18)
InChIKeyGXXKEXCONOXBAN-UHFFFAOYSA-N
XLogP2.59
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-isoquinolin-1-ylsulfanyl-3-oxobutanoate
CID 16766229
ethyl 2-(4-aminoquinazolin-2-yl)sulfanylacetate
CID 45482820
CID 171642087
CID 171642087
2-(2-ethoxy-2-oxoethyl)sulfanylquinoline-4-carboxylate
CID 5067222
ethyl 2-[(5-phenyl-1H-pyrazol-3-yl)sulfanyl]acetate
CID 118479880
ethyl 2-(3,5,8-trimethylquinolin-2-yl)sulfanylacetate
CID 862895
1-[(2-ethoxy-2-methylpropyl)amino]isoquinoline-3-carboxylic acid
CID 114942702
1-propan-2-yloxyisoquinoline-3-carboxylic acid
CID 43166463
6-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 106903489
1-[2-(diethylamino)ethoxy]isoquinoline-3-carboxylic acid
CID 61102288
ethyl 2-[(3-methyl-4-naphthalen-1-yl-1,2-oxazol-5-yl)sulfanyl]acetate
CID 66815398
ethyl 2-pyridin-2-ylsulfanylacetate
CID 6464675

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxy-2-oxoethyl)sulfanylisoquinoline-3-carboxylic acid?
The IUPAC name of 1-(2-ethoxy-2-oxoethyl)sulfanylisoquinoline-3-carboxylic acid (CID 43618238) is 1-(2-ethoxy-2-oxoethyl)sulfanylisoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-(2-ethoxy-2-oxoethyl)sulfanylisoquinoline-3-carboxylic acid?
The canonical SMILES for 1-(2-ethoxy-2-oxoethyl)sulfanylisoquinoline-3-carboxylic acid is CCOC(=O)CSc1nc(C(=O)O)cc2ccccc12.
What is the InChIKey of 1-(2-ethoxy-2-oxoethyl)sulfanylisoquinoline-3-carboxylic acid?
The InChIKey is GXXKEXCONOXBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S/c1-2-19-12(16)8-20-13-10-6-4-3-5-9(10)7-11(15-13)14(17)18/h3-7H,2,8H2,1H3,(H,17,18).
What are the key properties of 1-(2-ethoxy-2-oxoethyl)sulfanylisoquinoline-3-carboxylic acid?
1-(2-ethoxy-2-oxoethyl)sulfanylisoquinoline-3-carboxylic acid has a molecular weight of 291.33 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxy-2-oxoethyl)sulfanylisoquinoline-3-carboxylic acid is sourced from PubChem (CID 43618238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).