2-oxo-3-thiophen-2-ylchromene-4-carbonitrile

C14H7NO2S — CID 134989790

IUPAC2-oxo-3-thiophen-2-ylchromene-4-carbonitrile
SMILESN#Cc1c(-c2cccs2)c(=O)oc2ccccc12
InChIInChI=1S/C14H7NO2S/c15-8-10-9-4-1-2-5-11(9)17-14(16)13(10)12-6-3-7-18-12/h1-7H
InChIKeyYATUJAMKVLJYCE-UHFFFAOYSA-N
MW253.28 g/mol
LogP3.39
Rot. Bonds1

About 2-oxo-3-thiophen-2-ylchromene-4-carbonitrile

2-oxo-3-thiophen-2-ylchromene-4-carbonitrile (PubChem CID 134989790) has the molecular formula C14H7NO2S and a molecular weight of 253.28 g/mol. Its IUPAC name is 2-oxo-3-thiophen-2-ylchromene-4-carbonitrile.

Molecular Properties

Compound Name2-oxo-3-thiophen-2-ylchromene-4-carbonitrile
PubChem CID134989790
Molecular FormulaC14H7NO2S
Molecular Weight253.28 g/mol
Exact Mass253.02
IUPAC Name2-oxo-3-thiophen-2-ylchromene-4-carbonitrile
SMILESN#Cc1c(-c2cccs2)c(=O)oc2ccccc12
InChIInChI=1S/C14H7NO2S/c15-8-10-9-4-1-2-5-11(9)17-14(16)13(10)12-6-3-7-18-12/h1-7H
InChIKeyYATUJAMKVLJYCE-UHFFFAOYSA-N
XLogP3.39
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-thiophen-2-ylchromene-4-carbonitrile?
The IUPAC name of 2-oxo-3-thiophen-2-ylchromene-4-carbonitrile (CID 134989790) is 2-oxo-3-thiophen-2-ylchromene-4-carbonitrile.
What is the SMILES notation for 2-oxo-3-thiophen-2-ylchromene-4-carbonitrile?
The canonical SMILES for 2-oxo-3-thiophen-2-ylchromene-4-carbonitrile is N#Cc1c(-c2cccs2)c(=O)oc2ccccc12.
What is the InChIKey of 2-oxo-3-thiophen-2-ylchromene-4-carbonitrile?
The InChIKey is YATUJAMKVLJYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7NO2S/c15-8-10-9-4-1-2-5-11(9)17-14(16)13(10)12-6-3-7-18-12/h1-7H.
What are the key properties of 2-oxo-3-thiophen-2-ylchromene-4-carbonitrile?
2-oxo-3-thiophen-2-ylchromene-4-carbonitrile has a molecular weight of 253.28 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-thiophen-2-ylchromene-4-carbonitrile is sourced from PubChem (CID 134989790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).