4-oxo-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)chromene-3-carbaldehyde

C14H11NO4S — CID 168709230

IUPAC4-oxo-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)chromene-3-carbaldehyde
SMILESO=Cc1c(N2CC(S)CC2=O)oc2ccccc2c1=O
InChIInChI=1S/C14H11NO4S/c16-7-10-13(18)9-3-1-2-4-11(9)19-14(10)15-6-8(20)5-12(15)17/h1-4,7-8,20H,5-6H2
InChIKeyZVQZYXCKXQLYEP-UHFFFAOYSA-N
MW289.31 g/mol
LogP1.64
Rot. Bonds2

About 4-oxo-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)chromene-3-carbaldehyde

4-oxo-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)chromene-3-carbaldehyde (PubChem CID 168709230) has the molecular formula C14H11NO4S and a molecular weight of 289.31 g/mol. Its IUPAC name is 4-oxo-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)chromene-3-carbaldehyde.

Molecular Properties

Compound Name4-oxo-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)chromene-3-carbaldehyde
PubChem CID168709230
Molecular FormulaC14H11NO4S
Molecular Weight289.31 g/mol
Exact Mass289.04
IUPAC Name4-oxo-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)chromene-3-carbaldehyde
SMILESO=Cc1c(N2CC(S)CC2=O)oc2ccccc2c1=O
InChIInChI=1S/C14H11NO4S/c16-7-10-13(18)9-3-1-2-4-11(9)19-14(10)15-6-8(20)5-12(15)17/h1-4,7-8,20H,5-6H2
InChIKeyZVQZYXCKXQLYEP-UHFFFAOYSA-N
XLogP1.64
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)chromene-3-carbaldehyde?
The IUPAC name of 4-oxo-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)chromene-3-carbaldehyde (CID 168709230) is 4-oxo-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)chromene-3-carbaldehyde.
What is the SMILES notation for 4-oxo-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)chromene-3-carbaldehyde?
The canonical SMILES for 4-oxo-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)chromene-3-carbaldehyde is O=Cc1c(N2CC(S)CC2=O)oc2ccccc2c1=O.
What is the InChIKey of 4-oxo-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)chromene-3-carbaldehyde?
The InChIKey is ZVQZYXCKXQLYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4S/c16-7-10-13(18)9-3-1-2-4-11(9)19-14(10)15-6-8(20)5-12(15)17/h1-4,7-8,20H,5-6H2.
What are the key properties of 4-oxo-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)chromene-3-carbaldehyde?
4-oxo-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)chromene-3-carbaldehyde has a molecular weight of 289.31 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)chromene-3-carbaldehyde is sourced from PubChem (CID 168709230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).