2-oxo-4-[(2S)-2-thiophen-2-ylbut-3-enyl]chromene-3-carbonitrile

C18H13NO2S — CID 138978615

IUPAC2-oxo-4-[(2S)-2-thiophen-2-ylbut-3-enyl]chromene-3-carbonitrile
SMILESC=C[C@H](Cc1c(C#N)c(=O)oc2ccccc12)c1cccs1
InChIInChI=1S/C18H13NO2S/c1-2-12(17-8-5-9-22-17)10-14-13-6-3-4-7-16(13)21-18(20)15(14)11-19/h2-9,12H,1,10H2/t12-/m1/s1
InChIKeyYGSFFRINLQAEEW-GFCCVEGCSA-N
MW307.37 g/mol
LogP4.24
Rot. Bonds4

About 2-oxo-4-[(2S)-2-thiophen-2-ylbut-3-enyl]chromene-3-carbonitrile

2-oxo-4-[(2S)-2-thiophen-2-ylbut-3-enyl]chromene-3-carbonitrile (PubChem CID 138978615) has the molecular formula C18H13NO2S and a molecular weight of 307.37 g/mol. Its IUPAC name is 2-oxo-4-[(2S)-2-thiophen-2-ylbut-3-enyl]chromene-3-carbonitrile.

Molecular Properties

Compound Name2-oxo-4-[(2S)-2-thiophen-2-ylbut-3-enyl]chromene-3-carbonitrile
PubChem CID138978615
Molecular FormulaC18H13NO2S
Molecular Weight307.37 g/mol
Exact Mass307.07
IUPAC Name2-oxo-4-[(2S)-2-thiophen-2-ylbut-3-enyl]chromene-3-carbonitrile
SMILESC=C[C@H](Cc1c(C#N)c(=O)oc2ccccc12)c1cccs1
InChIInChI=1S/C18H13NO2S/c1-2-12(17-8-5-9-22-17)10-14-13-6-3-4-7-16(13)21-18(20)15(14)11-19/h2-9,12H,1,10H2/t12-/m1/s1
InChIKeyYGSFFRINLQAEEW-GFCCVEGCSA-N
XLogP4.24
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-oxo-4-[(2S)-2-thiophen-2-ylbut-3-enyl]chromene-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-oxo-4-[(2S)-2-thiophen-2-ylbut-3-enyl]chromene-3-carbonitrile?
The IUPAC name of 2-oxo-4-[(2S)-2-thiophen-2-ylbut-3-enyl]chromene-3-carbonitrile (CID 138978615) is 2-oxo-4-[(2S)-2-thiophen-2-ylbut-3-enyl]chromene-3-carbonitrile.
What is the SMILES notation for 2-oxo-4-[(2S)-2-thiophen-2-ylbut-3-enyl]chromene-3-carbonitrile?
The canonical SMILES for 2-oxo-4-[(2S)-2-thiophen-2-ylbut-3-enyl]chromene-3-carbonitrile is C=C[C@H](Cc1c(C#N)c(=O)oc2ccccc12)c1cccs1.
What is the InChIKey of 2-oxo-4-[(2S)-2-thiophen-2-ylbut-3-enyl]chromene-3-carbonitrile?
The InChIKey is YGSFFRINLQAEEW-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H13NO2S/c1-2-12(17-8-5-9-22-17)10-14-13-6-3-4-7-16(13)21-18(20)15(14)11-19/h2-9,12H,1,10H2/t12-/m1/s1.
What are the key properties of 2-oxo-4-[(2S)-2-thiophen-2-ylbut-3-enyl]chromene-3-carbonitrile?
2-oxo-4-[(2S)-2-thiophen-2-ylbut-3-enyl]chromene-3-carbonitrile has a molecular weight of 307.37 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-4-[(2S)-2-thiophen-2-ylbut-3-enyl]chromene-3-carbonitrile is sourced from PubChem (CID 138978615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).