2-(3-acetamido-7-oxo-5,6-dihydro-4H-1-benzothiophen-6-yl)propanedioic acid

C13H13NO6S — CID 10018336

IUPAC2-(3-acetamido-7-oxo-5,6-dihydro-4H-1-benzothiophen-6-yl)propanedioic acid
SMILESCC(=O)Nc1csc2c1CCC(C(C(=O)O)C(=O)O)C2=O
InChIInChI=1S/C13H13NO6S/c1-5(15)14-8-4-21-11-6(8)2-3-7(10(11)16)9(12(17)18)13(19)20/h4,7,9H,2-3H2,1H3,(H,14,15)(H,17,18)(H,19,20)
InChIKeyOAYIWFKMUZHYPD-UHFFFAOYSA-N
MW311.32 g/mol
LogP1.24
Rot. Bonds4

About 2-(3-acetamido-7-oxo-5,6-dihydro-4H-1-benzothiophen-6-yl)propanedioic acid

2-(3-acetamido-7-oxo-5,6-dihydro-4H-1-benzothiophen-6-yl)propanedioic acid (PubChem CID 10018336) has the molecular formula C13H13NO6S and a molecular weight of 311.32 g/mol. Its IUPAC name is 2-(3-acetamido-7-oxo-5,6-dihydro-4H-1-benzothiophen-6-yl)propanedioic acid.

Molecular Properties

Compound Name2-(3-acetamido-7-oxo-5,6-dihydro-4H-1-benzothiophen-6-yl)propanedioic acid
PubChem CID10018336
Molecular FormulaC13H13NO6S
Molecular Weight311.32 g/mol
Exact Mass311.05
IUPAC Name2-(3-acetamido-7-oxo-5,6-dihydro-4H-1-benzothiophen-6-yl)propanedioic acid
SMILESCC(=O)Nc1csc2c1CCC(C(C(=O)O)C(=O)O)C2=O
InChIInChI=1S/C13H13NO6S/c1-5(15)14-8-4-21-11-6(8)2-3-7(10(11)16)9(12(17)18)13(19)20/h4,7,9H,2-3H2,1H3,(H,14,15)(H,17,18)(H,19,20)
InChIKeyOAYIWFKMUZHYPD-UHFFFAOYSA-N
XLogP1.24
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-acetamido-7-oxo-5,6-dihydro-4H-1-benzothiophen-6-yl)propanedioic acid?
The IUPAC name of 2-(3-acetamido-7-oxo-5,6-dihydro-4H-1-benzothiophen-6-yl)propanedioic acid (CID 10018336) is 2-(3-acetamido-7-oxo-5,6-dihydro-4H-1-benzothiophen-6-yl)propanedioic acid.
What is the SMILES notation for 2-(3-acetamido-7-oxo-5,6-dihydro-4H-1-benzothiophen-6-yl)propanedioic acid?
The canonical SMILES for 2-(3-acetamido-7-oxo-5,6-dihydro-4H-1-benzothiophen-6-yl)propanedioic acid is CC(=O)Nc1csc2c1CCC(C(C(=O)O)C(=O)O)C2=O.
What is the InChIKey of 2-(3-acetamido-7-oxo-5,6-dihydro-4H-1-benzothiophen-6-yl)propanedioic acid?
The InChIKey is OAYIWFKMUZHYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO6S/c1-5(15)14-8-4-21-11-6(8)2-3-7(10(11)16)9(12(17)18)13(19)20/h4,7,9H,2-3H2,1H3,(H,14,15)(H,17,18)(H,19,20).
What are the key properties of 2-(3-acetamido-7-oxo-5,6-dihydro-4H-1-benzothiophen-6-yl)propanedioic acid?
2-(3-acetamido-7-oxo-5,6-dihydro-4H-1-benzothiophen-6-yl)propanedioic acid has a molecular weight of 311.32 g/mol, XLogP of 1.24, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetamido-7-oxo-5,6-dihydro-4H-1-benzothiophen-6-yl)propanedioic acid is sourced from PubChem (CID 10018336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).