1-(3-methoxy-3-oxopropyl)sulfanylisoquinoline-4-carboxylic acid

C14H13NO4S — CID 106767781

IUPAC1-(3-methoxy-3-oxopropyl)sulfanylisoquinoline-4-carboxylic acid
SMILESCOC(=O)CCSc1ncc(C(=O)O)c2ccccc12
InChIInChI=1S/C14H13NO4S/c1-19-12(16)6-7-20-13-10-5-3-2-4-9(10)11(8-15-13)14(17)18/h2-5,8H,6-7H2,1H3,(H,17,18)
InChIKeyPJJPTVIUQQJNIG-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.59
Rot. Bonds5

About 1-(3-methoxy-3-oxopropyl)sulfanylisoquinoline-4-carboxylic acid

1-(3-methoxy-3-oxopropyl)sulfanylisoquinoline-4-carboxylic acid (PubChem CID 106767781) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is 1-(3-methoxy-3-oxopropyl)sulfanylisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-methoxy-3-oxopropyl)sulfanylisoquinoline-4-carboxylic acid
PubChem CID106767781
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Name1-(3-methoxy-3-oxopropyl)sulfanylisoquinoline-4-carboxylic acid
SMILESCOC(=O)CCSc1ncc(C(=O)O)c2ccccc12
InChIInChI=1S/C14H13NO4S/c1-19-12(16)6-7-20-13-10-5-3-2-4-9(10)11(8-15-13)14(17)18/h2-5,8H,6-7H2,1H3,(H,17,18)
InChIKeyPJJPTVIUQQJNIG-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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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-3-oxopropyl)sulfanylisoquinoline-4-carboxylic acid?
The IUPAC name of 1-(3-methoxy-3-oxopropyl)sulfanylisoquinoline-4-carboxylic acid (CID 106767781) is 1-(3-methoxy-3-oxopropyl)sulfanylisoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-(3-methoxy-3-oxopropyl)sulfanylisoquinoline-4-carboxylic acid?
The canonical SMILES for 1-(3-methoxy-3-oxopropyl)sulfanylisoquinoline-4-carboxylic acid is COC(=O)CCSc1ncc(C(=O)O)c2ccccc12.
What is the InChIKey of 1-(3-methoxy-3-oxopropyl)sulfanylisoquinoline-4-carboxylic acid?
The InChIKey is PJJPTVIUQQJNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S/c1-19-12(16)6-7-20-13-10-5-3-2-4-9(10)11(8-15-13)14(17)18/h2-5,8H,6-7H2,1H3,(H,17,18).
What are the key properties of 1-(3-methoxy-3-oxopropyl)sulfanylisoquinoline-4-carboxylic acid?
1-(3-methoxy-3-oxopropyl)sulfanylisoquinoline-4-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-(3-methoxy-3-oxopropyl)sulfanylisoquinoline-4-carboxylic acid is sourced from PubChem (CID 106767781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).