5-(2-oxochromen-6-yl)thiophene-2-carbonitrile

C14H7NO2S — CID 134150642

IUPAC5-(2-oxochromen-6-yl)thiophene-2-carbonitrile
SMILESN#Cc1ccc(-c2ccc3oc(=O)ccc3c2)s1
InChIInChI=1S/C14H7NO2S/c15-8-11-3-5-13(18-11)10-1-4-12-9(7-10)2-6-14(16)17-12/h1-7H
InChIKeyZEYFTTUHHCBVJF-UHFFFAOYSA-N
MW253.28 g/mol
LogP3.39
Rot. Bonds1

About 5-(2-oxochromen-6-yl)thiophene-2-carbonitrile

5-(2-oxochromen-6-yl)thiophene-2-carbonitrile (PubChem CID 134150642) has the molecular formula C14H7NO2S and a molecular weight of 253.28 g/mol. Its IUPAC name is 5-(2-oxochromen-6-yl)thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-(2-oxochromen-6-yl)thiophene-2-carbonitrile
PubChem CID134150642
Molecular FormulaC14H7NO2S
Molecular Weight253.28 g/mol
Exact Mass253.02
IUPAC Name5-(2-oxochromen-6-yl)thiophene-2-carbonitrile
SMILESN#Cc1ccc(-c2ccc3oc(=O)ccc3c2)s1
InChIInChI=1S/C14H7NO2S/c15-8-11-3-5-13(18-11)10-1-4-12-9(7-10)2-6-14(16)17-12/h1-7H
InChIKeyZEYFTTUHHCBVJF-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 5-(2-oxochromen-6-yl)thiophene-2-carbonitrile?
The IUPAC name of 5-(2-oxochromen-6-yl)thiophene-2-carbonitrile (CID 134150642) is 5-(2-oxochromen-6-yl)thiophene-2-carbonitrile.
What is the SMILES notation for 5-(2-oxochromen-6-yl)thiophene-2-carbonitrile?
The canonical SMILES for 5-(2-oxochromen-6-yl)thiophene-2-carbonitrile is N#Cc1ccc(-c2ccc3oc(=O)ccc3c2)s1.
What is the InChIKey of 5-(2-oxochromen-6-yl)thiophene-2-carbonitrile?
The InChIKey is ZEYFTTUHHCBVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7NO2S/c15-8-11-3-5-13(18-11)10-1-4-12-9(7-10)2-6-14(16)17-12/h1-7H.
What are the key properties of 5-(2-oxochromen-6-yl)thiophene-2-carbonitrile?
5-(2-oxochromen-6-yl)thiophene-2-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 5-(2-oxochromen-6-yl)thiophene-2-carbonitrile is sourced from PubChem (CID 134150642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).