2-amino-4-(4-methylsulfanylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile

C20H14N2O3S — CID 2838991

IUPAC2-amino-4-(4-methylsulfanylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
SMILESCSc1ccc(C2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)cc1
InChIInChI=1S/C20H14N2O3S/c1-26-12-8-6-11(7-9-12)16-14(10-21)19(22)25-18-13-4-2-3-5-15(13)24-20(23)17(16)18/h2-9,16H,22H2,1H3
InChIKeyUDCMGZACIRXGNN-UHFFFAOYSA-N
MW362.41 g/mol
LogP3.73
Rot. Bonds2

About 2-amino-4-(4-methylsulfanylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile

2-amino-4-(4-methylsulfanylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (PubChem CID 2838991) has the molecular formula C20H14N2O3S and a molecular weight of 362.41 g/mol. Its IUPAC name is 2-amino-4-(4-methylsulfanylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-methylsulfanylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
PubChem CID2838991
Molecular FormulaC20H14N2O3S
Molecular Weight362.41 g/mol
Exact Mass362.07
IUPAC Name2-amino-4-(4-methylsulfanylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
SMILESCSc1ccc(C2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)cc1
InChIInChI=1S/C20H14N2O3S/c1-26-12-8-6-11(7-9-12)16-14(10-21)19(22)25-18-13-4-2-3-5-15(13)24-20(23)17(16)18/h2-9,16H,22H2,1H3
InChIKeyUDCMGZACIRXGNN-UHFFFAOYSA-N
XLogP3.73
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-amino-4-(4-methylsulfanylphenyl)-5-oxo-4H-pyrano[3,2-c]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-amino-4-(4-methylsulfanylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(4-methylsulfanylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (CID 2838991) is 2-amino-4-(4-methylsulfanylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(4-methylsulfanylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(4-methylsulfanylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is CSc1ccc(C2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)cc1.
What is the InChIKey of 2-amino-4-(4-methylsulfanylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The InChIKey is UDCMGZACIRXGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O3S/c1-26-12-8-6-11(7-9-12)16-14(10-21)19(22)25-18-13-4-2-3-5-15(13)24-20(23)17(16)18/h2-9,16H,22H2,1H3.
What are the key properties of 2-amino-4-(4-methylsulfanylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
2-amino-4-(4-methylsulfanylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile has a molecular weight of 362.41 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-methylsulfanylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is sourced from PubChem (CID 2838991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).